Final Magnetic Moment0.001 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-0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density8.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSb + CoSb3 |
Band Gap0.000 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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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] |
---|---|---|---|---|
Au (mp-81) | <1 1 0> | <0 0 1> | 0.003 | 172.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.006 | 152.8 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.011 | 145.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.014 | 122.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 0.015 | 145.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.018 | 172.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.026 | 152.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.028 | 57.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.033 | 174.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.033 | 191.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.034 | 349.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.037 | 95.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 0.039 | 261.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.043 | 65.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.043 | 76.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.048 | 144.5 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.050 | 145.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.056 | 122.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.058 | 229.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.063 | 191.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.068 | 218.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.070 | 286.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.074 | 191.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.080 | 210.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.087 | 278.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.102 | 65.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.103 | 36.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.108 | 122.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.118 | 108.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 0.125 | 87.0 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.130 | 180.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.132 | 95.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.134 | 196.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.140 | 114.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.153 | 109.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.163 | 133.8 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.172 | 252.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 0.178 | 203.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.179 | 196.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.180 | 114.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.185 | 144.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.186 | 108.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.211 | 133.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.231 | 204.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.236 | 325.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.246 | 95.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.250 | 191.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.255 | 210.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.256 | 133.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 0.263 | 196.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
180 | 50 | 91 | 0 | 0 | 0 |
50 | 231 | 36 | 0 | 0 | 0 |
91 | 36 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 99 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -1 | -5.6 | 0 | 0 | 0 |
-1 | 4.6 | -0.6 | 0 | 0 | 0 |
-5.6 | -0.6 | 11.5 | 0 | 0 | 0 |
0 | 0 | 0 | 22.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.1 |
Shear Modulus GV69 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.5470 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.5347 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.5465 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.5386 | 0.000 | 3 |
FeAgTe2 (mp-29659) | 0.5151 | 0.301 | 3 |
Li2SnTeO6 (mp-8673) | 0.6233 | 0.000 | 4 |
Li3MnNb4O12 (mp-782651) | 0.6229 | 0.185 | 4 |
LiMnOF2 (mp-766924) | 0.5272 | 0.097 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.6337 | 0.064 | 4 |
Mn2FeWO6 (mp-1078277) | 0.6035 | 0.115 | 4 |
Te2Ir (mp-569322) | 0.4700 | 0.012 | 2 |
FeSb2 (mp-20714) | 0.4334 | 0.005 | 2 |
CoAs2 (mp-1018672) | 0.2412 | 0.019 | 2 |
Pt5Se4 (mp-29767) | 0.5254 | 0.000 | 2 |
FeSb2 (mp-1077083) | 0.2882 | 0.005 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6293 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6734 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6872 | 0.198 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6665 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6425 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Sb |
Final Energy/Atom-5.2902 eV |
Corrected Energy-31.7415 eV
-31.7415 eV = -31.7415 eV (uncorrected energy)
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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)