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-0.418 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.076 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.000 | 215.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 95.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 203.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.000 | 124.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 124.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.002 | 119.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.003 | 119.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.004 | 191.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.005 | 101.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.009 | 191.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.011 | 166.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.014 | 124.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.015 | 166.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.016 | 359.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.019 | 215.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.034 | 191.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.044 | 191.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.047 | 124.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.048 | 101.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.052 | 191.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.057 | 191.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.058 | 166.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.059 | 166.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.065 | 215.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.066 | 166.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.069 | 290.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.074 | 271.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.079 | 167.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.086 | 290.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.086 | 119.8 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.091 | 290.5 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.092 | 237.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.095 | 191.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.100 | 166.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.107 | 305.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.108 | 287.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.111 | 119.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.121 | 124.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.122 | 101.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.122 | 101.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.138 | 271.1 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.141 | 166.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.142 | 135.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.161 | 215.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.184 | 271.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.187 | 119.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.189 | 263.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.189 | 191.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.205 | 215.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.210 | 215.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 34 | 34 | 0 | 0 | 0 |
34 | 171 | 34 | 0 | 0 | 0 |
34 | 34 | 171 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -1 | -1 | 0 | 0 | 0 |
-1 | 6.2 | -1 | 0 | 0 | 0 |
-1 | -1 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 16.7 |
Shear Modulus GV64 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgOsO3 (mp-1016843) | 0.0000 | 0.649 | 3 |
MgGeO3 (mp-1016827) | 0.0000 | 0.513 | 3 |
SrAlH3 (mp-1068011) | 0.0000 | 0.699 | 3 |
UBRh3 (mp-1069774) | 0.0000 | 0.055 | 3 |
Er3InC (mp-10275) | 0.0000 | 1.969 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.363 | 2 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.363 | 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 | 0.253 | 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: Y_sv Al C |
Final Energy/Atom-6.8928 eV |
Corrected Energy-34.4639 eV
-34.4639 eV = -34.4639 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)