Final Magnetic Moment0.001 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-0.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density15.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiPt2 + Pt |
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/n [85] |
HallP 4ab 1ab |
Point Group4/m |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.005 | 76.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.050 | 107.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.054 | 107.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.065 | 199.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.078 | 107.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.103 | 228.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.105 | 228.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.108 | 152.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.147 | 215.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.174 | 304.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.213 | 228.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.215 | 304.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.225 | 304.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.237 | 228.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.269 | 228.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.295 | 304.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.308 | 228.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.365 | 215.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.367 | 215.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.384 | 215.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.387 | 215.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.387 | 152.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.391 | 228.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.401 | 152.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.405 | 228.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.416 | 304.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.425 | 228.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.426 | 228.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.478 | 228.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.479 | 228.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.493 | 304.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.499 | 228.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.512 | 228.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.516 | 304.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.517 | 107.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.523 | 304.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 0.542 | 199.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.551 | 152.2 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.555 | 215.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.572 | 215.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.621 | 304.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.651 | 228.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.654 | 215.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.697 | 228.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.699 | 215.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.700 | 107.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.700 | 152.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.717 | 215.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.717 | 152.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.735 | 228.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
308 | 147 | 147 | 0 | 0 | 0 |
147 | 291 | 183 | 1 | 0 | 0 |
147 | 183 | 291 | -1 | 0 | 0 |
0 | 1 | -1 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 6.1 | -3.2 | -0.4 | 0 | 0 |
-1.4 | -3.2 | 6.1 | 0.4 | 0 | 0 |
0 | -0.4 | 0.4 | 31.3 | 0 | 0 |
0 | 0 | 0 | 0 | 44.6 | 0 |
0 | 0 | 0 | 0 | 0 | 44.6 |
Shear Modulus GV43 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR205 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4ThF12 (mp-676893) | 0.7214 | 0.103 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pt |
Final Energy/Atom-6.4601 eV |
Corrected Energy-439.2838 eV
-439.2838 eV = -439.2838 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)