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-0.295 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. |
Density9.02 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 MauguinCcce [68] |
HallC 2 2 1bc |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
BN (mp-984) | <1 1 0> | <1 0 0> | 0.002 | 301.9 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.005 | 170.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 1 0> | 0.012 | 213.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.013 | 213.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.015 | 226.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.043 | 213.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.051 | 340.8 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.064 | 340.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.090 | 42.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.100 | 226.4 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.104 | 170.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.107 | 340.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.114 | 301.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.125 | 226.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.132 | 230.1 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.135 | 213.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.143 | 340.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.152 | 85.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.154 | 42.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.154 | 340.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.177 | 226.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.183 | 226.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.187 | 340.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.189 | 340.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.190 | 213.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.190 | 226.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.196 | 75.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.197 | 75.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.199 | 226.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.212 | 213.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.218 | 213.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.226 | 340.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.227 | 298.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.228 | 151.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.232 | 151.3 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.240 | 213.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.241 | 302.6 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.252 | 115.0 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.268 | 85.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.275 | 85.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.276 | 340.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.302 | 213.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.317 | 106.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.318 | 340.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.323 | 213.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.327 | 298.2 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.345 | 340.8 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.370 | 298.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.378 | 170.4 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.388 | 170.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
122 | 32 | 37 | 0 | 0 | 0 |
32 | 99 | 31 | 0 | 0 | 0 |
37 | 31 | 114 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -2.4 | -2.5 | 0 | 0 | 0 |
-2.4 | 11.6 | -2.4 | 0 | 0 | 0 |
-2.5 | -2.4 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 67.4 | 0 | 0 |
0 | 0 | 0 | 0 | 23.2 | 0 |
0 | 0 | 0 | 0 | 0 | 45.9 |
Shear Modulus GV32 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.94 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.7490 | 0.000 | 3 |
BaCeI4 (mp-569380) | 0.7487 | 0.000 | 3 |
BaSrI4 (mp-754199) | 0.7270 | 0.042 | 3 |
BaCaI4 (mp-753709) | 0.6853 | 0.069 | 3 |
HfSiTe (mp-13963) | 0.7415 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.5918 | 0.108 | 4 |
CeCdAsO (mp-10316) | 0.5899 | 0.045 | 4 |
SrAgTeF (mp-1080438) | 0.6261 | 0.000 | 4 |
CeZnSbO (mp-909296) | 0.6141 | 0.022 | 4 |
CeZnSbO (mp-22620) | 0.6176 | 0.022 | 4 |
Sn4Ir (mp-31277) | 0.2963 | 0.000 | 2 |
Sn4Pd (mp-2128) | 0.1412 | 0.000 | 2 |
Sn4Au (mp-1393) | 0.2345 | 0.000 | 2 |
HfTe3 (mp-1025459) | 0.5270 | 0.027 | 2 |
Sn4Ir (mp-1080586) | 0.2756 | 0.007 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6693 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6435 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6763 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6299 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6973 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Pt |
Final Energy/Atom-4.7029 eV |
Corrected Energy-47.0285 eV
-47.0285 eV = -47.0285 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)