Final Magnetic Moment0.986 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-0.087 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. |
Density15.72 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*
|
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.
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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] |
---|---|---|---|---|
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.002 | 66.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.004 | 153.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.006 | 167.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.007 | 66.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.010 | 125.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.010 | 111.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.013 | 66.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.013 | 155.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.014 | 223.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.016 | 138.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.021 | 123.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 1> | 0.024 | 94.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.029 | 55.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.030 | 39.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.032 | 47.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.034 | 125.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.035 | 66.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.036 | 110.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.037 | 142.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.045 | 157.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.045 | 157.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.049 | 177.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.055 | 140.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.061 | 59.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.064 | 173.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.072 | 125.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.075 | 66.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.075 | 138.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.079 | 172.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.081 | 229.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.084 | 110.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.085 | 184.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.086 | 111.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.095 | 125.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.098 | 49.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.102 | 157.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.106 | 184.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.108 | 138.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.110 | 125.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.110 | 214.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.115 | 295.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.120 | 125.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.122 | 29.6 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.126 | 295.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.128 | 184.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.132 | 140.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.133 | 29.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.139 | 173.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.154 | 170.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.163 | 157.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 131 | 173 | 0 | 0 | 0 |
131 | 348 | 173 | 0 | 0 | 0 |
173 | 173 | 275 | 0 | 0 | 0 |
0 | 0 | 0 | 120 | 0 | 0 |
0 | 0 | 0 | 0 | 120 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -0.4 | -2.4 | 0 | 0 | 0 |
-0.4 | 4.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV95 GPa |
Bulk Modulus KV214 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0461 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0172 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.1354 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0513 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.1439 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2302 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2917 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3449 | 0.193 | 4 |
TcGe3 (mp-972077) | 0.0050 | 0.404 | 2 |
Rh3Pb (mp-974368) | 0.0025 | 0.091 | 2 |
NiPt (mp-945) | 0.0153 | 0.000 | 2 |
VRh (mp-1251) | 0.0025 | 0.026 | 2 |
MgZn3 (mp-1094476) | 0.0129 | 0.068 | 2 |
K (mp-972981) | 0.2097 | 0.008 | 1 |
Ce (mp-567332) | 0.2204 | 0.000 | 1 |
Pr (mp-567630) | 0.1497 | 0.008 | 1 |
Sc (mp-1055932) | 0.1817 | 0.052 | 1 |
Ca (mp-45) | 0.1210 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Pt |
Final Energy/Atom-6.0124 eV |
Corrected Energy-12.0248 eV
-12.0248 eV = -12.0248 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)