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-0.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.663 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. |
Density9.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl3Pt2 + Nb3Pt |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 327.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 339.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 261.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 188.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 160.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 213.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 320.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 261.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 213.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 261.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 261.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 339.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 264.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 261.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 264.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 302.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 65.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 151.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 213.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 226.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
147 | 139 | 139 | 0 | 0 | 0 |
139 | 147 | 139 | 0 | 0 | 0 |
139 | 139 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
77 | -37.3 | -37.3 | 0 | 0 | 0 |
-37.3 | 77 | -37.3 | 0 | 0 | 0 |
-37.3 | -37.3 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 143.5 | 0 | 0 |
0 | 0 | 0 | 0 | 143.5 | 0 |
0 | 0 | 0 | 0 | 0 | 143.5 |
Shear Modulus GV6 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR142 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH142 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSiNi (mp-961686) | 0.0000 | 0.591 | 3 |
MgScGa (mp-961665) | 0.0000 | 0.138 | 3 |
TiNiSn (mp-623646) | 0.0000 | 0.664 | 3 |
TaMnAs (mp-961654) | 0.0000 | 0.771 | 3 |
VGaPt (mp-961688) | 0.0000 | 0.400 | 3 |
BaCl2 (mp-568662) | 0.0000 | 0.000 | 2 |
BiO2 (mp-32548) | 0.0000 | 0.102 | 2 |
CeH2 (mp-505569) | 0.0000 | 0.000 | 2 |
EuF2 (mp-504731) | 0.0000 | 0.000 | 2 |
Cu2S (mp-12087) | 0.0000 | 0.094 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Al Pt |
Final Energy/Atom-6.6986 eV |
Corrected Energy-20.0959 eV
-20.0959 eV = -20.0959 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)