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-0.354 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. |
Density14.74 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 |
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%)
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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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.000 | 66.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.000 | 16.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.003 | 250.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.005 | 68.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.010 | 47.0 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 0.013 | 138.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.015 | 94.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.021 | 33.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.024 | 228.9 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.025 | 155.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.032 | 88.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.035 | 216.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.042 | 91.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.051 | 55.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.056 | 350.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.069 | 233.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.074 | 333.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.077 | 33.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.082 | 250.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.083 | 266.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.085 | 114.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.087 | 55.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 0.111 | 222.0 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.114 | 243.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 0.118 | 249.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.120 | 125.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.123 | 88.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.129 | 33.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.130 | 125.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.131 | 350.4 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.133 | 88.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.135 | 156.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.148 | 194.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.166 | 141.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.171 | 160.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.181 | 156.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.181 | 317.0 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.181 | 156.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.189 | 156.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.195 | 344.9 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.199 | 150.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.203 | 274.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.210 | 133.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.218 | 266.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.237 | 183.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 0.239 | 206.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.243 | 45.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.245 | 250.8 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.248 | 206.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.248 | 282.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
221 | 148 | 148 | 0 | 0 | 0 |
148 | 232 | 137 | 0 | 0 | 0 |
148 | 137 | 232 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 8.2 | -2.3 | 0 | 0 | 0 |
-3.9 | -2.3 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.4 | 0 |
0 | 0 | 0 | 0 | 0 | 13.4 |
Shear Modulus GV64 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiAgHg2 (mp-30341) | 0.0632 | 0.141 | 3 |
CaYMg6 (mp-1023366) | 0.2450 | 0.037 | 3 |
MnGaNi2 (mp-1066921) | 0.0893 | 0.028 | 3 |
FeNiPt2 (mp-13463) | 0.0974 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.0978 | 0.089 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2636 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3054 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3572 | 0.193 | 4 |
Cs3Ni (mp-985605) | 0.0103 | 0.701 | 2 |
Fe3Pt (mp-11798) | 0.0027 | 0.043 | 2 |
RuAu3 (mp-974364) | 0.0026 | 0.366 | 2 |
UF3 (mp-865239) | 0.0052 | 0.134 | 2 |
MgCd3 (mp-1094771) | 0.0077 | 0.018 | 2 |
K (mp-972981) | 0.2042 | 0.008 | 1 |
Pr (mp-567630) | 0.1854 | 0.008 | 1 |
Sc (mp-1055932) | 0.2152 | 0.052 | 1 |
Ca (mp-45) | 0.1671 | 0.000 | 1 |
Pr (mp-1059528) | 0.2422 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Cu_pv Pt |
Final Energy/Atom-5.1024 eV |
Corrected Energy-20.4095 eV
-20.4095 eV = -20.4095 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)