material
Ca4Sb2S
ID:
mp-35269
DOI:
10.17188/1206972
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.356 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa11Sb10 + Ca5Sb3 + CaS |
Band Gap1.082 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 121.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 175.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 242.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 121.4 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 87.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 252.4 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 252.4 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 262.5 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 242.8 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 84.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 121.4 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 168.3 |
| Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 123.8 |
| Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.5 |
| Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 252.4 |
| Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 252.4 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 252.4 |
| LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 262.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 252.4 |
| C (mp-66) | <1 0 0> | <0 0 1> | 168.3 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 84.1 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 121.4 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 242.8 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.5 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.5 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 87.5 |
| C (mp-48) | <0 0 1> | <1 0 0> | 262.5 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 242.8 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 242.8 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 242.8 |
| TiO2 (mp-390) | <1 1 0> | <1 0 0> | 262.5 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.5 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.5 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 262.5 |
| MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 123.8 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 121.4 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 262.5 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 168.3 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Pr4As3 (mp-2365) | 0.3848 | 0.024 | 2 |
| La4As3 (mp-568959) | 0.4012 | 0.012 | 2 |
| Pr4Ge3 (mp-570606) | 0.3824 | 0.000 | 2 |
| Eu4As3 (mp-20995) | 0.3979 | 0.000 | 2 |
| Hf3N4 (mp-11660) | 0.3886 | 0.069 | 2 |
| Sm5AgSe8 (mp-38805) | 0.2021 | 0.027 | 3 |
| Gd2MgS4 (mp-38771) | 0.1796 | 0.073 | 3 |
| Pr2CdSe4 (mp-35630) | 0.2019 | 0.098 | 3 |
| Gd5AgSe8 (mp-685977) | 0.2062 | 0.000 | 3 |
| Nd2CdSe4 (mp-36821) | 0.1940 | 0.097 | 3 |
| Rb (mp-640416) | 0.7484 | 0.032 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv S Sb |
Final Energy/Atom-4.1859 eV |
Corrected Energy-59.9298 eV
-59.9298 eV = -58.6028 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)