Final Magnetic Moment4.636 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.209 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. |
Density15.17 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|---|
Si (mp-149) | <1 0 0> | <0 0 1> | 0.006 | 30.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.006 | 242.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.008 | 30.0 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 0.017 | 165.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.028 | 284.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.029 | 150.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.030 | 239.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.031 | 128.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.032 | 299.6 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 0.032 | 214.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.033 | 85.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.038 | 224.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.057 | 161.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.062 | 299.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.062 | 224.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.064 | 176.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.065 | 254.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.068 | 284.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.072 | 269.0 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.073 | 165.6 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.074 | 60.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.077 | 285.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.090 | 100.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.091 | 256.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.098 | 164.9 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.098 | 256.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.107 | 228.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.107 | 134.9 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.109 | 226.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.110 | 256.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.126 | 165.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.130 | 181.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.133 | 30.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 0.137 | 165.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.144 | 310.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.148 | 57.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.150 | 103.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.151 | 128.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.152 | 149.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.168 | 242.6 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.182 | 256.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.196 | 103.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.204 | 186.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.222 | 165.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.223 | 157.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.227 | 228.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.229 | 186.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.230 | 30.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.230 | 60.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.231 | 144.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 165 | 165 | 0 | 0 | 0 |
165 | 307 | 168 | 0 | 0 | 0 |
165 | 168 | 307 | 0 | 0 | 0 |
0 | 0 | 0 | 126 | 0 | 0 |
0 | 0 | 0 | 0 | 114 | 0 |
0 | 0 | 0 | 0 | 0 | 114 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 5.4 | -1.8 | 0 | 0 | 0 |
-2.1 | -1.8 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 7.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV97 GPa |
Bulk Modulus KV210 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0974 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0343 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1943 | 0.034 | 3 |
MnGaNi2 (mp-1066921) | 0.1867 | 0.028 | 3 |
TiCdHg2 (mp-11300) | 0.1952 | 0.089 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1988 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2842 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3379 | 0.193 | 4 |
SnRh3 (mp-978974) | 0.0265 | 0.020 | 2 |
SiRh3 (mp-978552) | 0.0218 | 0.196 | 2 |
Rb3Ti (mp-974795) | 0.0046 | 0.900 | 2 |
TiHg (mp-1526) | 0.0046 | 0.059 | 2 |
NbRh (mp-1963) | 0.0023 | 0.000 | 2 |
Ce (mp-567332) | 0.1743 | 0.000 | 1 |
Pr (mp-567630) | 0.1184 | 0.008 | 1 |
Sc (mp-1055932) | 0.1520 | 0.052 | 1 |
Ca (mp-45) | 0.0697 | 0.000 | 1 |
Rb (mp-12628) | 0.2042 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ni_pv Pt |
Final Energy/Atom-6.8069 eV |
Corrected Energy-27.2277 eV
-27.2277 eV = -27.2277 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)