# Ca–Sb system

> Ca–Sb system: 37 accepted literature values (crystal structure 20, formation 15, phase transition 2) and 1 calculated phase diagram(s) from ORCHID, each value with evidence class, source, page and quote.

HTML: https://data.orchid-project.org/systems/CA-SB.html · Markdown: https://data.orchid-project.org/systems/CA-SB.md

37 accepted literature values from 1 paper(s) (experimental 17, model 14, DFT 4, unspecified 2); 1 calculated phase diagram(s).

Data: [JSON](https://data.orchid-project.org/literature/systems/CA-SB.json) · [CSV](https://data.orchid-project.org/systems/CA-SB.csv) · [interactive explorer](https://orchid-project.org/data-explorer/#CA-SB) · [interactive phase diagram](https://orchid-project.org/phase-diagrams/#CA-SB/CaSb-15Qin.json) · [phases (9)](https://data.orchid-project.org/phases/pages/CA-SB.html) · [papers (bibliography)](https://data.orchid-project.org/bibliography/pages/systems/CA-SB.html) · [Markdown](https://data.orchid-project.org/systems/CA-SB.md)

Table: Accepted values by evidence class

| Evidence class | Values |
|---|---:|
| experimental | 17 |
| model | 14 |
| DFT | 4 |
| unspecified | 2 |

Table: Accepted values by property group

| Property group | Values |
|---|---:|
| phase transition | 2 |
| formation | 15 |
| crystal structure | 20 |

## Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Table: Assessments with a calculated phase diagram

| TDB file | Assessment | SHA-256 | Links |
|---|---|---|---|
| CaSb-15Qin.tdb | S. Qin, S. Liu, C. Zhang, J. Xin, Y. Wang, Y. Du, Calphad, 48, 35-42(2015). [doi:10.1016/j.calphad.2014.10.008](https://doi.org/10.1016/j.calphad.2014.10.008) | `91e975d298107dc1f1bd015a0a0a1f5e9211d2df3760064fdad74dffd2b9f9bc` | [viewer](https://orchid-project.org/phase-diagrams/#CA-SB/CaSb-15Qin.json) · [TDB](https://orchid-project.org/data/databases/sgte-binary/CaSb-15Qin.tdb) · [JSON](https://data.orchid-project.org/phase-diagrams/sgte/CaSb-15Qin.json) |

Table: Calculated three-phase invariants (model, mole fraction of the second component)

| TDB file | T (K) | Phases at the invariant |
|---|---:|---|
| CaSb-15Qin.tdb | 1152.9 | LIQUID (x(Sb) 0.28335) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619) |
| CaSb-15Qin.tdb | 1152.9 | LIQUID (x(Sb) 0.28322) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619) |
| CaSb-15Qin.tdb | 1152.9 | LIQUID (x(Sb) 0.28337) + CA5SB3_D88 (x(Sb) 0.375) + CA11SB10 (x(Sb) 0.47619) |
| CaSb-15Qin.tdb | 1115 | BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0) + CA11SB10 (x(Sb) 0.47619) |
| CaSb-15Qin.tdb | 1108.52 | LIQUID (x(Sb) 0.24985) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375) |
| CaSb-15Qin.tdb | 1108.52 | LIQUID (x(Sb) 0.24986) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375) |
| CaSb-15Qin.tdb | 1108.52 | LIQUID (x(Sb) 0.24984) + CA2SB (x(Sb) 0.33333) + CA5SB3_D88 (x(Sb) 0.375) |
| CaSb-15Qin.tdb | 933.67 | BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0.12608) + CA2SB (x(Sb) 0.33333) |
| CaSb-15Qin.tdb | 933.67 | BCC_A2 (x(Sb) 0) + LIQUID (x(Sb) 0.12604) + CA2SB (x(Sb) 0.33333) |
| CaSb-15Qin.tdb | 909.28 | CA11SB10 (x(Sb) 0.47619) + CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.7656) |
| CaSb-15Qin.tdb | 909.28 | CA11SB10 (x(Sb) 0.47619) + CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.76557) |
| CaSb-15Qin.tdb | 854.86 | CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.84103) + RHOMBOHEDRAL_A7 (x(Sb) 1) |
| CaSb-15Qin.tdb | 854.86 | CASB2 (x(Sb) 0.66667) + LIQUID (x(Sb) 0.84106) + RHOMBOHEDRAL_A7 (x(Sb) 1) |
| CaSb-15Qin.tdb | 716.03 | BCC_A2 (x(Sb) 0) + FCC_A1 (x(Sb) 0) + CA2SB (x(Sb) 0.33333) |

Convex hulls: [Materials Project DFT hull](https://data.orchid-project.org/hulls/dft-mp/CA/CA-SB.json) · [OQMD DFT hull](https://data.orchid-project.org/hulls/dft-oqmd/CA/CA-SB.json)

## Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from [dft_parity.json](https://data.orchid-project.org/literature/dft_parity.json).

Table: Enthalpies of formation, Ca–Sb system (15)

| Phase | Compound | Value | T (K) | Class | MP DFT (kJ/mol-atom) | OQMD DFT (kJ/mol-atom) | Source | Location | Quote |
|---|---|---:|---:|---|---:|---:|---|---|---|
| Ca11Sb10 | [Ca11Sb10](https://data.orchid-project.org/compounds/Ca11Sb10.html) | -112 kJ/mol-atom ± 5 | 1100 | experimental | -100.068 (mp-aaaaascv) | -92.512 (oqmd-32356) | [1] Qin 2015; _cites Bouhajib 1990_ | Table 3, p. 3, row 14; `ORC-FERJ3BDA57` |  |
| Ca11Sb10 | [Ca11Sb10](https://data.orchid-project.org/compounds/Ca11Sb10.html) | -107 kJ/mol-atom ± 3 | 1078 | experimental | -100.068 (mp-aaaaascv) | -92.512 (oqmd-32356) | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | Table 3, p. 3, row 13; `ORC-ISLPGVJOOC` |  |
| Ca11Sb10 | [Ca11Sb10](https://data.orchid-project.org/compounds/Ca11Sb10.html) | -96.8 kJ/mol-atom | 298.15 | model | -100.068 (mp-aaaaascv) | -92.512 (oqmd-32356) | [1] Qin 2015 | Table 3, p. 3, row 16; `ORC-ZRRTH4ZQJP` |  |
| Ca11Sb10 |  | -96 unspecified ± 5 | 1100.15 | experimental |  |  | [1] Qin 2015; _cites Bouhajib 1990_ | p. 3; `ORC-ZGAQKA2TAI.395841` | “Bouhajib \[23,24\] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively.” |
| Ca11Sb10 |  | -92.36 kJ/mol-atom | 0 | DFT |  |  | [1] Qin 2015 | Table 3, p. 3, row 15; `ORC-4O67TU547X` |  |
| Ca2Sb |  | -86.47 kJ/mol-atom | 0 | DFT |  |  | [1] Qin 2015 | Table 3, p. 3, row 7; `ORC-PQUJF6BZJW` |  |
| Ca2Sb | [Ca2Sb](https://data.orchid-project.org/compounds/Ca2Sb.html) | -76.94 kJ/mol-atom | 298.15 | model | -91.218 (mp-aaaaaort) | -86.636 (oqmd-1641) | [1] Qin 2015 | Table 3, p. 3, row 8; `ORC-L4B2ORMFTQ` |  |
| Ca5Sb3 |  | -112 unspecified ± 5 | 1100.15 | experimental |  |  | [1] Qin 2015; _cites Bouhajib 1990_ | p. 3; `ORC-ZGAQKA2TAI.4a8e93` | “Bouhajib \[23,24\] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively.” |
| Ca5Sb3 |  | -96.14 kJ/mol-atom | 0 | DFT |  |  | [1] Qin 2015 | Table 3, p. 3, row 11; `ORC-D5OBI4CF5M` |  |
| Ca5Sb3 |  | -96 per mol-atom ± 5 | 1100 | experimental |  |  | [1] Qin 2015; _cites Bouhajib 1990_ | Table 3, p. 3, row 10; `ORC-JQ3IPKN4RW` |  |
| Ca5Sb3 | [Ca5Sb3](https://data.orchid-project.org/compounds/Ca5Sb3.html) | -86 kJ/mol-atom ± 6 | 1078 | experimental | -102.076 (mp-aaaaazzo) | -96.307 (oqmd-113707) | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | Table 3, p. 3, row 9; `ORC-JMPRIJBETK.134036` |  |
| Ca5Sb3 |  | -86 per mol-atom ± 6 | 1078 | experimental |  |  | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | Table 3, p. 3, row 9; `ORC-JMPRIJBETK.faf9b2` |  |
| Ca5Sb3 | [Ca5Sb3](https://data.orchid-project.org/compounds/Ca5Sb3.html) | -84.44 kJ/mol-atom | 298.15 | model | -102.076 (mp-aaaaazzo) | -96.307 (oqmd-113707) | [1] Qin 2015 | Table 3, p. 3, row 12; `ORC-3WIAQZRI4Z` |  |
| CaSb2 | [CaSb2](https://data.orchid-project.org/compounds/CaSb2.html) | -75 kJ/mol-atom | 298.15 | model | -71.466 (mp-aaaaalcf) | -60.097 (oqmd-1772) | [1] Qin 2015 | Table 3, p. 3, row 18; `ORC-5B64GTFQ26` |  |
| CaSb2 |  | -60.18 kJ/mol-atom | 0 | DFT |  |  | [1] Qin 2015 | Table 3, p. 3, row 17; `ORC-TLXXDM6ZUO` |  |

## Other properties

### Phase transition (2)

Table: Phase transition, Ca–Sb system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| Phase transition | 1258.15 K | 1258.15 | congruent transformation | experimental | [1] Qin 2015; _cites Niyazova 1976_ | p. 2; `ORC-4X5WCWPFUP.0a5e88` | “By means of DTA, Bouhajib et al. \[18\] reported that the congruent melting point of Ca11Sb10 (1120 °C) contrasts with the corresponding value of 985 °C reported by Niyazova et al. \[14\].” |
| Phase transition | 1393.15 K | 1393.15 | congruent transformation | experimental | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | p. 2; `ORC-4X5WCWPFUP.71d50f` | “By means of DTA, Bouhajib et al. \[18\] reported that the congruent melting point of Ca11Sb10 (1120 °C) contrasts with the corresponding value of 985 °C reported by Niyazova et al. \[14\].” |

### Crystal structure (20)

Table: Crystal structure, Ca–Sb system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| Lattice a | 120.3 Å |  | Ca11Sb10; _alloy: Sb 0.47619_ | model | [1] Qin 2015 | Table 1, p. 2, row 19; `ORC-XO24QK4JTZ.38e4c9` |  |
| Lattice a | 47.7 Å |  | Ca2Sb; _alloy: Sb 0.333333_ | model | [1] Qin 2015 | Table 1, p. 2, row 15; `ORC-CI55P7YVBW.9de52a` |  |
| Lattice a | 90.8 Å |  | Ca5Sb3; _alloy: Sb 0.375_ | model | [1] Qin 2015 | Table 1, p. 2, row 17; `ORC-DVHD7J2DXQ.87480a` |  |
| Lattice a | 46.59 Å |  | CaSb2; _alloy: Sb 0.666667_ | model | [1] Qin 2015 | Table 1, p. 2, row 21; `ORC-IE5FP5TLBC.515f25` |  |
| Lattice a | 119.4 Å | 298.15 | Ca11Sb10; _alloy: Sb 0.47619_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 18; `ORC-66BDM26GFM.e0c5e7` |  |
| Lattice a | 46.7 Å | 298.15 | Ca2Sb; _alloy: Sb 0.333333_ | experimental | [1] Qin 2015; _cites Eisenmann 1974_ [doi](https://doi.org/10.1515/znb-1974-1-207) | Table 1, p. 2, row 14; `ORC-GJ355YYUBS.a89cec` |  |
| Lattice a | 90.31 Å | 298.15 | Ca5Sb3; _alloy: Sb 0.375_ | unspecified | [1] Qin 2015; _cites Leon-Escamilla 2006_ [doi](https://doi.org/10.1021/cm0612191) | Table 1, p. 2, row 16; `ORC-KMACLBVA2Z.e21110` |  |
| Lattice a | 47.46 Å | 298.15 | CaSb2; _alloy: Sb 0.666667_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 20; `ORC-VRLT42APFV.301e02` |  |
| Lattice b | 43.09 Å |  | CaSb2; _alloy: Sb 0.666667_ | model | [1] Qin 2015 | Table 1, p. 2, row 21; `ORC-IE5FP5TLBC.1457ad` |  |
| Lattice b | 41.77 Å | 298.15 | CaSb2; _alloy: Sb 0.666667_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 20; `ORC-VRLT42APFV.297761` |  |
| Lattice c | 173.8 Å |  | Ca11Sb10; _alloy: Sb 0.47619_ | model | [1] Qin 2015 | Table 1, p. 2, row 19; `ORC-XO24QK4JTZ.08fc5d` |  |
| Lattice c | 167.4 Å |  | Ca2Sb; _alloy: Sb 0.333333_ | model | [1] Qin 2015 | Table 1, p. 2, row 15; `ORC-CI55P7YVBW.e05e12` |  |
| Lattice c | 69.56 Å |  | Ca5Sb3; _alloy: Sb 0.375_ | model | [1] Qin 2015 | Table 1, p. 2, row 17; `ORC-DVHD7J2DXQ.a09a01` |  |
| Lattice c | 88.4 Å |  | CaSb2; _alloy: Sb 0.666667_ | model | [1] Qin 2015 | Table 1, p. 2, row 21; `ORC-IE5FP5TLBC.fe2667` |  |
| Lattice c | 174 Å | 298.15 | Ca11Sb10; _alloy: Sb 0.47619_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 18; `ORC-66BDM26GFM.4f3a2d` |  |
| Lattice c | 162.8 Å | 298.15 | Ca2Sb; _alloy: Sb 0.333333_ | experimental | [1] Qin 2015; _cites Eisenmann 1974_ [doi](https://doi.org/10.1515/znb-1974-1-207) | Table 1, p. 2, row 14; `ORC-GJ355YYUBS.efb6e6` |  |
| Lattice c | 70.25 Å | 298.15 | Ca5Sb3; _alloy: Sb 0.375_ | unspecified | [1] Qin 2015; _cites Leon-Escamilla 2006_ [doi](https://doi.org/10.1021/cm0612191) | Table 1, p. 2, row 16; `ORC-KMACLBVA2Z.d5a90f` |  |
| Lattice c | 89.91 Å | 298.15 | CaSb2; _alloy: Sb 0.666667_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 20; `ORC-VRLT42APFV.66a304` |  |
| lattice beta | 105.47 deg |  | CaSb2; _alloy: Sb 0.666667_ | model | [1] Qin 2015 | Table 1, p. 2, row 21; `ORC-IE5FP5TLBC.297354` |  |
| lattice beta | 104.14 deg | 298.15 | CaSb2; _alloy: Sb 0.666667_ | experimental | [1] Qin 2015; _cites Deller 1976_ [doi](https://doi.org/10.1515/znb-1976-0105) | Table 1, p. 2, row 20; `ORC-VRLT42APFV.c68f0c` |  |

## Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

1. Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015). [doi:10.1016/j.calphad.2014.10.008](https://doi.org/10.1016/j.calphad.2014.10.008)

## Please cite

- R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569
- R. Arróyave, J. Saal, D. Shin, ORCHID-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735859
- R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735891
- R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file; A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0).

Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

```bibtex
@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}
```

---

Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).