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-0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.244 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. |
Density14.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiPt |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 229.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 198.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 257.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 94.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 198.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 250.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 153.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 250.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 148.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 241.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 250.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 281.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 125.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 344.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 250.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 281.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 314.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 257.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 190.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 257.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 257.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 344.5 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 198.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 94.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 257.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 94.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 94.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 198.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 219.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 255.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 314.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 200.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 247.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 286.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 94.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.2018 | 0.268 | 3 |
LiNbSe2 (mp-1025496) | 0.3017 | 0.000 | 3 |
LiTiS2 (mp-9615) | 0.3110 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.3019 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.2766 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6236 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.6445 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6276 | 0.073 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6477 | 0.031 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.6335 | 0.107 | 4 |
VN (mp-1017532) | 0.0751 | 0.108 | 2 |
TiS (mp-545) | 0.0808 | 0.272 | 2 |
VSe (mp-569668) | 0.0234 | 0.444 | 2 |
VS (mp-554609) | 0.0582 | 0.079 | 2 |
MnH (mp-24416) | 0.0302 | 0.160 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6901 | 0.005 | 5 |
Na (mp-999501) | 0.1686 | 0.116 | 1 |
Xe (mp-979286) | 0.5544 | 0.006 | 1 |
Bi (mp-23152) | 0.7160 | 0.000 | 1 |
N2 (mp-1061298) | 0.5978 | 0.000 | 1 |
Te (mp-570459) | 0.6694 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Pt |
Final Energy/Atom-5.0092 eV |
Corrected Energy-20.0369 eV
-20.0369 eV = -20.0369 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)