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-0.721 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density9.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAlPt2 + Li2AlPt + LiAl2Pt |
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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 117.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 203.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 158.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 90.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 248.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 194.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 135.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 334.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 234.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 297.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 314.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.6 |
C (mp-48) | <1 0 0> | <1 1 1> | 167.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 67.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 104.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 216.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 189.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 125.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 156.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 224.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 243.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 179.7 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 293.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 59.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 158.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 314.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 273.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.6 |
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 |
---|---|---|---|
MnGaPt (mp-569151) | 0.1953 | 0.000 | 3 |
MnNiGe (mp-21090) | 0.0911 | 0.030 | 3 |
MnNiGe (mp-583202) | 0.0879 | 0.323 | 3 |
TiAlAu (mp-16481) | 0.0911 | 0.000 | 3 |
LiSnAu (mp-11977) | 0.1054 | 0.001 | 3 |
Li2Pd (mp-728) | 0.0911 | 0.000 | 2 |
Yb2Sn (mp-570050) | 0.0541 | 0.000 | 2 |
Mg2Si (mp-1018796) | 0.0457 | 0.160 | 2 |
Li2Pt (mp-2170) | 0.0369 | 0.000 | 2 |
ThCd2 (mp-1210) | 0.0441 | 0.000 | 2 |
Ti (mp-72) | 0.4286 | 0.000 | 1 |
Li (mp-1063005) | 0.7349 | 0.019 | 1 |
Hf (mp-1009460) | 0.4391 | 0.045 | 1 |
Hg (mp-10861) | 0.7096 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Pt |
Final Energy/Atom-4.6295 eV |
Corrected Energy-27.7769 eV
-27.7769 eV = -27.7769 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)