material
CoSb3
ID:
mp-1317
DOI:
10.17188/1189431
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 OrderingUnknown |
Formation Energy / Atom-0.186 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.165 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
|---|---|---|---|---|
| C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 166.2 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 166.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.009 | 83.1 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 0.012 | 143.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.021 | 166.2 |
| YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.046 | 117.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.049 | 166.2 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.179 | 117.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.190 | 83.1 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.263 | 235.0 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.278 | 166.2 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.305 | 249.3 |
| YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.385 | 235.0 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.504 | 166.2 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.540 | 249.3 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.689 | 249.3 |
| Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 0.778 | 249.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.920 | 117.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.996 | 83.1 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 1.069 | 117.5 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 1.079 | 249.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 1.132 | 83.1 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 1.143 | 235.0 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 1.170 | 249.3 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 1.192 | 117.5 |
| Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 1.543 | 249.3 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 1.606 | 235.0 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 1.847 | 249.3 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 2.031 | 166.2 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 2.057 | 117.5 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 179 | 35 | 35 | 0 | 0 | 0 |
| 35 | 179 | 35 | 0 | 0 | 0 |
| 35 | 35 | 179 | 0 | 0 | 0 |
| 0 | 0 | 0 | 49 | 0 | 0 |
| 0 | 0 | 0 | 0 | 49 | 0 |
| 0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 6 | -1 | -1 | 0 | 0 | 0 |
| -1 | 6 | -1 | 0 | 0 | 0 |
| -1 | -1 | 6 | 0 | 0 | 0 |
| 0 | 0 | 0 | 20.6 | 0 | 0 |
| 0 | 0 | 0 | 0 | 20.6 | 0 |
| 0 | 0 | 0 | 0 | 0 | 20.6 |
Shear Modulus GV58 GPa |
Bulk Modulus KV83 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.22 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 81.92 | -0.00 | -0.00 |
| -0.00 | 81.92 | -0.00 |
| -0.00 | -0.00 | 81.93 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 92.28 | 0.02 | -0.01 |
| 0.02 | 92.30 | 0.01 |
| -0.01 | 0.01 | 92.22 |
Polycrystalline dielectric constant
εpoly∞
81.92
|
Polycrystalline dielectric constant
εpoly
92.27
|
Refractive Index n9.05 |
Potentially ferroelectric?False |
Equations of State
Reference:| Equation | E0 (eV) | V0 (Å3) | B | C | |||
|---|---|---|---|---|---|---|---|
| mie_gruneisen | -5.057 | 23.677 | 4.713 | 7.328 | |||
| pack_evans_james | -5.057 | 23.679 | 0.522 | 3.779 | |||
| vinet | -5.058 | 23.658 | 4.815 | 5.803 | |||
| tait | -5.057 | 23.659 | 0.528 | 5.937 | |||
| birch_euler | -5.057 | 23.672 | 0.592 | 0.801 | |||
| pourier_tarantola | -5.060 | 23.650 | 0.092 | 2.843 | |||
| birch_lagrange | -5.067 | 23.666 | 0.345 | 6.406 | |||
| murnaghan | -5.055 | 23.706 | 0.508 | 3.623 | |||
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2NiWO6 (mvc-16546) | 0.6220 | 0.100 | 4 |
| CrFe(BiO3)2 (mp-559001) | 0.5424 | 0.007 | 4 |
| Ca2NiWO6 (mp-567021) | 0.6103 | 0.100 | 4 |
| Li6CaCeO6 (mp-556301) | 0.5964 | 0.025 | 4 |
| Li2Fe(PS3)2 (mp-867714) | 0.5902 | 0.068 | 4 |
| Sb3Rh (mp-2395) | 0.2212 | 0.000 | 2 |
| Sb3Ir (mp-1239) | 0.2322 | 0.000 | 2 |
| CoAs3 (mp-452) | 0.2925 | 0.000 | 2 |
| CoAs3 (mp-672216) | 0.2935 | 0.000 | 2 |
| FeSb3 (mp-971669) | 0.0682 | 0.000 | 2 |
| Co2(GeSe)3 (mp-5094) | 0.2820 | 0.000 | 3 |
| Sn3Te3Ir2 (mp-5142) | 0.3062 | 0.000 | 3 |
| Co2(SnSe)3 (mp-570152) | 0.3431 | 0.000 | 3 |
| InSnBr3 (mp-998555) | 0.3483 | 0.000 | 3 |
| Co2(GeS)3 (mp-2956) | 0.3288 | 0.000 | 3 |
| LaMgCrBiO6 (mvc-9861) | 0.7421 | 0.173 | 5 |
| CaLaFeSbO6 (mvc-8959) | 0.7249 | 0.000 | 5 |
| CaLaFeBiO6 (mvc-8967) | 0.6447 | 0.044 | 5 |
| LaMgFeSbO6 (mvc-9012) | 0.7446 | 0.051 | 5 |
| CaLaCrBiO6 (mvc-9978) | 0.6978 | 0.083 | 5 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points7 |
U Values-- |
PseudopotentialsVASP PAW: Co Sb |
Final Energy/Atom-5.0571 eV |
Corrected Energy-80.9140 eV
-80.9140 eV = -80.9140 eV (uncorrected energy)
|
|
Detailed input parameters and outputs for all calculations
ICSD IDs
- 153504
- 34048
- 97732
- 624902
- 79137
- 44715
- 99532
- 97616
- 161491
- 41620
- 164980
- 76122
- 55452
- 62110
- 62111
Submitted by
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)