Final Magnetic Moment0.003 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-0.687 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. |
Density16.50 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.008 | 102.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.014 | 124.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.014 | 214.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.024 | 124.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.034 | 102.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.054 | 42.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.059 | 260.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.061 | 217.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.061 | 84.2 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.071 | 181.2 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.079 | 133.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.096 | 181.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.096 | 72.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 0.098 | 253.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.099 | 226.8 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.101 | 96.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.103 | 34.0 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.106 | 90.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.108 | 72.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.111 | 174.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.113 | 72.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 0.118 | 53.5 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.119 | 226.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 0.121 | 253.6 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.123 | 84.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.128 | 315.1 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.129 | 102.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.133 | 48.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 0.145 | 124.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 0.150 | 253.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.157 | 217.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.157 | 45.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.164 | 306.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.165 | 193.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.168 | 226.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.169 | 240.9 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.170 | 226.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.172 | 96.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.177 | 226.8 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.193 | 72.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.195 | 48.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.203 | 226.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.206 | 218.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.211 | 48.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.216 | 192.8 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 0.217 | 133.8 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.223 | 218.1 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.224 | 261.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.225 | 215.5 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.231 | 126.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
357 | 204 | 208 | 0 | 0 | 0 |
204 | 410 | 114 | 0 | 0 | 0 |
208 | 114 | 387 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 142 | 0 |
0 | 0 | 0 | 0 | 0 | 151 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -2 | -2.2 | 0 | 0 | 0 |
-2 | 3.4 | 0.1 | 0 | 0 | 0 |
-2.2 | 0.1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 13.7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.6 |
Shear Modulus GV115 GPa |
Bulk Modulus KV245 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR244 GPa |
Shear Modulus GVRH108 GPa |
Bulk Modulus KVRH244 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0970 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0587 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0792 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0596 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0703 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1576 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3054 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3472 | 0.193 | 4 |
InN3 (mp-975606) | 0.0409 | 2.380 | 2 |
Mn3Fe (mp-999545) | 0.0553 | 0.021 | 2 |
HoAu4 (mp-30387) | 0.0525 | 0.000 | 2 |
Ni4W (mp-30811) | 0.0525 | 0.000 | 2 |
Ni4Mo (mp-11507) | 0.0441 | 0.000 | 2 |
Pr (mp-97) | 0.0503 | 0.008 | 1 |
Ce (mp-567332) | 0.0711 | 0.000 | 1 |
Sm (mp-21377) | 0.0600 | 0.010 | 1 |
Hg (mp-753304) | 0.0738 | 0.012 | 1 |
Rb (mp-12628) | 0.0453 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Pt |
Final Energy/Atom-8.1013 eV |
Corrected Energy-24.3039 eV
-24.3039 eV = -24.3039 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)