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 OrderingNon-magnetic |
Formation Energy / Atom-0.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density12.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTePt |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 230.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 201.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 193.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 96.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 313.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 330.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 201.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 217.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 120.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 96.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 120.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 314.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 265.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.9 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 312.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 96.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 313.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 172.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 201.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 250.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 209.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 201.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 193.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 217.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 201.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 236.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiPd (mp-1008488) | 0.0304 | 0.000 | 2 |
SbPt (mp-2845) | 0.0183 | 0.000 | 2 |
SnPt (mp-19856) | 0.0599 | 0.000 | 2 |
MnBi (mp-568382) | 0.0221 | 0.204 | 2 |
FeSe (mp-1090) | 0.0625 | 0.188 | 2 |
Ni2SbTe (mp-676310) | 0.1638 | 0.012 | 3 |
Cr10Sb3Te7 (mp-676935) | 0.6116 | 0.168 | 3 |
Co2SbTe (mp-675568) | 0.1228 | 0.046 | 3 |
CuNiSb2 (mp-11834) | 0.5922 | 0.001 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: Te Pt |
Final Energy/Atom-4.8127 eV |
Corrected Energy-19.2510 eV
-19.2510 eV = -19.2510 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)