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-0.321 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. |
Density6.13 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.002 | 215.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.006 | 279.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.006 | 177.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.006 | 124.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.007 | 124.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.009 | 161.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.009 | 71.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.010 | 50.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.016 | 143.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.016 | 35.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.017 | 50.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.020 | 340.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.025 | 279.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.027 | 152.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.029 | 143.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.031 | 125.6 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.045 | 161.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.047 | 203.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.053 | 341.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.058 | 93.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.060 | 197.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.068 | 161.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.073 | 71.8 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.081 | 177.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.081 | 17.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.081 | 177.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.084 | 279.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.086 | 341.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.087 | 25.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.089 | 31.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.091 | 287.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.099 | 228.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.099 | 35.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.101 | 269.1 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.105 | 217.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.107 | 50.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.116 | 287.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.127 | 287.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.138 | 177.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.144 | 161.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.144 | 89.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.149 | 233.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.152 | 177.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.152 | 179.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.155 | 228.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.159 | 155.4 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.165 | 76.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.170 | 93.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.177 | 287.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.179 | 71.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
302 | 250 | 250 | 0 | 0 | 0 |
250 | 302 | 250 | 0 | 0 | 0 |
250 | 250 | 302 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 105 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.2 | -6 | -6 | 0 | 0 | 0 |
-6 | 13.2 | -6 | 0 | 0 | 0 |
-6 | -6 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.5 |
Shear Modulus GV73 GPa |
Bulk Modulus KV267 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR267 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH267 GPa |
Elastic Anisotropy2.72 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
SiSn (mp-1009813) | 0.0000 | 0.147 | 2 |
ZrC (mp-1009894) | 0.0000 | 0.613 | 2 |
NbC (mp-1009458) | 0.0000 | 0.593 | 2 |
RuN (mp-1009770) | 0.0000 | 0.071 | 2 |
VN (mp-1001839) | 0.0000 | 0.327 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.5321 eV |
Corrected Energy-17.4252 eV
Uncorrected energy = -17.0642 eV
Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV
Corrected energy = -17.4252 eV
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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)