Final Magnetic Moment-0.000 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-0.079 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. |
Density6.29 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 72.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 281.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 18.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 25.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.000 | 31.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.002 | 94.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.002 | 271.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.011 | 163.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.011 | 230.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.014 | 126.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.014 | 153.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.014 | 94.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.014 | 281.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.020 | 36.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.021 | 72.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.021 | 51.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.021 | 144.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.021 | 102.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.022 | 125.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.023 | 281.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.031 | 163.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.031 | 345.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.034 | 230.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.038 | 125.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.038 | 345.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.039 | 281.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.039 | 125.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.051 | 179.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.058 | 217.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.059 | 289.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.061 | 179.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.061 | 144.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.066 | 344.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.067 | 144.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.069 | 204.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.069 | 289.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.090 | 156.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.100 | 307.9 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.101 | 163.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.104 | 163.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.113 | 289.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.118 | 72.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.118 | 307.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.119 | 51.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.124 | 126.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.125 | 271.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.139 | 230.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.139 | 144.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.143 | 204.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.150 | 204.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
296 | 228 | 228 | 0 | 0 | 0 |
228 | 296 | 228 | 0 | 0 | 0 |
228 | 228 | 296 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.3 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 10.3 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.1 | 0 |
0 | 0 | 0 | 0 | 0 | 16.1 |
Shear Modulus GV51 GPa |
Bulk Modulus KV251 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR251 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH251 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSi(CuS2)2 (mp-11769) | 0.0805 | 0.074 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.1211 | 0.007 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0826 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0166 | 0.041 | 4 |
CoCu2GeS4 (mp-6498) | 0.0349 | 0.061 | 4 |
YN (mp-13099) | 0.0000 | 0.248 | 2 |
InN (mp-20411) | 0.0000 | 0.010 | 2 |
AlAs (mp-2172) | 0.0000 | 0.000 | 2 |
AlSb (mp-2624) | 0.0000 | 0.000 | 2 |
MgSe (mp-13031) | 0.0000 | 0.005 | 2 |
AlCuSe2 (mvc-16085) | 0.0155 | 0.000 | 3 |
CdSnSb2 (mp-10063) | 0.0155 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0154 | 0.000 | 3 |
ZnGeAs2 (mp-4008) | 0.0114 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0123 | 0.000 | 3 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: N Co |
Final Energy/Atom-7.6100 eV |
Corrected Energy-15.2201 eV
-15.2201 eV = -15.2201 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)