Final Magnetic Moment0.004 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-0.305 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. |
Density6.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.000 | 136.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 273.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.006 | 273.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.011 | 290.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.019 | 273.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.035 | 273.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.060 | 290.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.072 | 136.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.075 | 273.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.087 | 193.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.103 | 290.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.111 | 273.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.118 | 118.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.119 | 96.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.124 | 68.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.152 | 273.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.158 | 273.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.167 | 136.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.216 | 273.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.226 | 205.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.228 | 273.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.240 | 118.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.243 | 96.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.252 | 68.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.319 | 273.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.435 | 273.6 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.449 | 118.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.455 | 96.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.458 | 205.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.470 | 273.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.471 | 68.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.581 | 290.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.651 | 273.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.663 | 96.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.687 | 68.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.706 | 290.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.733 | 290.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.767 | 290.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.873 | 96.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.905 | 68.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.909 | 290.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.913 | 193.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.975 | 193.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 1.017 | 96.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 1.044 | 193.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 1.054 | 68.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 1.113 | 96.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 1.130 | 136.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 1.151 | 273.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 1.154 | 68.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
244 | 52 | 52 | 0 | 0 | 0 |
52 | 244 | 52 | 0 | 0 | 0 |
52 | 52 | 244 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 4.4 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV84 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.2697 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.3517 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3155 | 0.000 | 3 |
Co2(SnSe)3 (mp-570152) | 0.3422 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.1905 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.5616 | 0.185 | 4 |
Mg2VWO6 (mvc-5881) | 0.5621 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5450 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5194 | 0.672 | 4 |
Mn2FeWO6 (mp-1078277) | 0.5465 | 0.115 | 4 |
As3Rh (mp-8182) | 0.2201 | 0.000 | 2 |
As3Ir (mp-540912) | 0.2146 | 0.000 | 2 |
Sb3Ir (mp-1239) | 0.0602 | 0.000 | 2 |
CoP3 (mp-1944) | 0.2151 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.0799 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5712 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6569 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6928 | 0.198 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6610 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6235 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co As |
Final Energy/Atom-5.5763 eV |
Corrected Energy-89.2202 eV
-89.2202 eV = -89.2202 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)