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-0.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density19.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaPt3 |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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] |
---|---|---|---|---|
C (mp-48) | <1 0 1> | <0 0 1> | 0.008 | 159.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.023 | 284.9 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 0.023 | 137.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.025 | 107.6 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 0.026 | 75.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.051 | 249.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.055 | 129.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.057 | 273.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 0.058 | 172.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.066 | 286.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.067 | 182.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.068 | 138.5 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.073 | 286.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.074 | 204.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.075 | 309.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.080 | 204.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.109 | 273.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.111 | 265.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.116 | 265.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.133 | 129.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.135 | 155.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.139 | 221.2 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.143 | 249.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.154 | 227.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.156 | 233.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 0.169 | 215.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.171 | 110.8 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.174 | 286.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.187 | 113.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.213 | 68.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.218 | 193.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.219 | 221.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.220 | 181.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.232 | 273.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.240 | 233.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.270 | 233.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.285 | 322.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 0.307 | 221.2 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 0.309 | 103.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.309 | 113.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 0.312 | 207.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.332 | 303.4 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.350 | 309.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.352 | 182.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.379 | 193.9 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.389 | 172.4 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.402 | 249.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.430 | 182.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.446 | 91.1 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 0.447 | 310.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
410 | 175 | 195 | 0 | 0 | 0 |
175 | 441 | 169 | 0 | 0 | 0 |
195 | 169 | 424 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 101 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.9 | -1.2 | 0 | 0 | 0 |
-0.9 | 2.9 | -0.8 | 0 | 0 | 0 |
-1.2 | -0.8 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9.9 |
Shear Modulus GV95 GPa |
Bulk Modulus KV262 GPa |
Shear Modulus GR85 GPa |
Bulk Modulus KR262 GPa |
Shear Modulus GVRH90 GPa |
Bulk Modulus KVRH262 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2384 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1213 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3594 | 0.193 | 4 |
NbPt3 (mp-1078699) | 0.0371 | 0.000 | 2 |
LaMg2 (mp-1094163) | 0.0458 | 0.085 | 2 |
LiMg (mp-1094675) | 0.0397 | 0.021 | 2 |
Mg5Cd (mp-1094704) | 0.0455 | 0.040 | 2 |
Mg5Cd (mp-1094951) | 0.0489 | 0.005 | 2 |
Tm (mp-1056924) | 0.0699 | 0.003 | 1 |
Ti (mp-46) | 0.0688 | 0.004 | 1 |
Fe (mp-136) | 0.0698 | 0.097 | 1 |
Ca (mp-1064227) | 0.0581 | 0.001 | 1 |
Sc (mp-1057622) | 0.0689 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Pt |
Final Energy/Atom-8.2269 eV |
Corrected Energy-65.8152 eV
-65.8152 eV = -65.8152 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)