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-0.737 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. |
Density9.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.471 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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.007 | 214.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 87.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.010 | 62.5 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.010 | 173.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.013 | 324.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.020 | 112.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.020 | 151.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.023 | 151.5 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.027 | 151.5 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.030 | 214.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.039 | 62.5 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.043 | 151.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.043 | 162.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.044 | 165.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.049 | 199.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.050 | 199.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.053 | 306.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.053 | 306.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.058 | 151.5 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.058 | 281.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.060 | 173.1 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.070 | 224.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.071 | 108.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.073 | 238.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.076 | 91.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.083 | 162.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.086 | 199.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.087 | 199.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.089 | 62.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.090 | 183.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.094 | 231.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.094 | 108.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.096 | 74.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.098 | 112.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.099 | 306.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.101 | 151.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.111 | 199.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.112 | 173.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.112 | 306.0 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.112 | 183.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.117 | 183.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.119 | 108.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.121 | 149.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.128 | 302.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.129 | 262.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.144 | 306.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.147 | 108.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.150 | 149.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.150 | 62.5 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.153 | 108.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
214 | 72 | 151 | 0 | 0 | 0 |
72 | 214 | 151 | 0 | 0 | 0 |
151 | 151 | 344 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -0.3 | -2.9 | 0 | 0 | 0 |
-0.3 | 6.8 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 39.1 | 0 | 0 |
0 | 0 | 0 | 0 | 39.1 | 0 |
0 | 0 | 0 | 0 | 0 | 75.6 |
Shear Modulus GV39 GPa |
Bulk Modulus KV169 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy2.55 |
Poisson's Ratio0.40 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.39 | 0.00 | 0.00 |
0.00 | 12.39 | 0.00 |
0.00 | 0.00 | 18.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.08 | 0.00 | 0.00 |
0.00 | 14.08 | 0.00 |
0.00 | 0.00 | 18.83 |
Polycrystalline dielectric constant
εpoly∞
14.46
|
Polycrystalline dielectric constant
εpoly
15.66
|
Refractive Index n3.80 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuPtO2 (mp-997098) | 0.1281 | 0.002 | 3 |
CuPdO2 (mp-997012) | 0.1745 | 0.000 | 3 |
CuPdO2 (mp-996971) | 0.1858 | 0.018 | 3 |
LiAuO2 (mp-996959) | 0.1407 | 0.000 | 3 |
CuPtO2 (mp-996954) | 0.1815 | 0.021 | 3 |
Cu2SiNiS4 (mp-1078922) | 0.3955 | 0.285 | 4 |
PtO (mp-7947) | 0.1126 | 0.139 | 2 |
CrO (mp-780820) | 0.1367 | 0.003 | 2 |
FeO (mp-776678) | 0.1256 | 0.087 | 2 |
PdO (mp-1336) | 0.0775 | 0.000 | 2 |
CuO (mp-1692) | 0.0775 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt S |
Final Energy/Atom-5.5094 eV |
Corrected Energy-23.3645 eV
-23.3645 eV = -22.0375 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)