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 OrderingNM |
Formation Energy / Atom-0.188 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 Gap0.582 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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.
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 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
181 | 37 | 37 | 0 | 0 | 0 |
37 | 181 | 37 | 0 | 0 | 0 |
37 | 37 | 181 | 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) |
|||||
---|---|---|---|---|---|
5.9 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.9 | -1 | 0 | 0 | 0 |
-1 | -1 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 20.5 | 0 | 0 |
0 | 0 | 0 | 0 | 20.5 | 0 |
0 | 0 | 0 | 0 | 0 | 20.5 |
Shear Modulus GV58 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
35.08 | 0.00 | 0.00 |
0.00 | 35.08 | -0.00 |
0.00 | -0.00 | 35.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
45.99 | 0.00 | 0.00 |
0.00 | 45.99 | -0.00 |
0.00 | -0.00 | 45.99 |
Polycrystalline dielectric constant
εpoly∞
35.08
|
Polycrystalline dielectric constant
εpoly
45.99
|
Refractive Index n5.92 |
Potentially ferroelectric?Unknown |
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 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn3Te3Ir2 (mp-5142) | 0.2792 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.2737 | 0.000 | 3 |
Co2(SnTe)3 (mp-866481) | 0.3301 | 0.000 | 3 |
Co2(SnSe)3 (mp-570152) | 0.2022 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.2929 | 0.000 | 3 |
Li2SnTeO6 (mp-8673) | 0.5030 | 0.000 | 4 |
Li3MnNb4O12 (mp-782651) | 0.5387 | 0.185 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.5409 | 0.038 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.5046 | 0.016 | 4 |
Mn2FeWO6 (mp-1078277) | 0.5033 | 0.115 | 4 |
FeSb3 (mp-971669) | 0.0680 | 0.000 | 2 |
Sb3Ir (mp-1239) | 0.2149 | 0.000 | 2 |
CoP3 (mp-1944) | 0.4849 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.2018 | 0.000 | 2 |
CoAs3 (mp-452) | 0.2734 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5435 | 0.083 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.6295 | 0.001 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.5939 | 0.057 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6292 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6008 | 0.056 | 5 |
Explore more synthesis descriptions for materials of composition CoSb3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Sb |
Final Energy/Atom-5.0616 eV |
Corrected Energy-80.9850 eV
-80.9850 eV = -80.9850 eV (uncorrected energy)
|
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)