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-0.595 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. |
Density3.14 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.000 | 35.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.000 | 35.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 259.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.001 | 230.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 162.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.002 | 81.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.005 | 81.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.010 | 86.4 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.012 | 246.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.013 | 101.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.013 | 35.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.015 | 57.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.015 | 40.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.021 | 305.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.023 | 162.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.033 | 105.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.038 | 86.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.042 | 305.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.044 | 141.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.044 | 230.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.053 | 201.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.060 | 264.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.061 | 141.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.064 | 305.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.071 | 230.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.073 | 183.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.078 | 201.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.086 | 141.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.088 | 141.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.088 | 316.7 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.093 | 105.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.094 | 86.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.097 | 246.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.107 | 244.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.113 | 162.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.116 | 316.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.118 | 105.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.132 | 86.4 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.139 | 317.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.143 | 105.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.145 | 345.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.147 | 244.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.163 | 162.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.170 | 162.9 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 0.190 | 246.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.192 | 35.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.194 | 115.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.208 | 183.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.208 | 259.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.209 | 81.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
220 | 43 | 43 | 0 | 0 | 0 |
43 | 220 | 43 | 0 | 0 | 0 |
43 | 43 | 220 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 4.9 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV83 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR83 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsYbBr3 (mp-568005) | 0.0000 | 0.000 | 3 |
CsGeBr3 (mp-570223) | 0.0000 | 0.013 | 3 |
CsIO3 (mp-613384) | 0.0000 | 1.966 | 3 |
KMgH3 (mp-1017580) | 0.0000 | 1.049 | 3 |
MgFeO3 (mp-1076368) | 0.0000 | 0.463 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.249 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al C |
Final Energy/Atom-6.9886 eV |
Corrected Energy-34.9428 eV
-34.9428 eV = -34.9428 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)