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-0.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density11.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.011 | 67.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.012 | 175.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.017 | 203.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.018 | 321.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.018 | 152.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.019 | 116.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.020 | 175.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.027 | 270.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.028 | 50.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.028 | 135.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.030 | 321.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.033 | 175.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.038 | 253.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.040 | 116.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.043 | 253.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.043 | 175.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.055 | 67.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.058 | 270.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.061 | 253.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.062 | 270.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.065 | 116.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.066 | 67.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.067 | 67.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.075 | 270.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.076 | 270.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.076 | 270.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.077 | 304.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.077 | 321.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.077 | 135.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.078 | 67.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.079 | 270.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.086 | 321.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.087 | 304.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.088 | 270.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.093 | 67.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.106 | 321.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.119 | 118.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.120 | 175.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.120 | 67.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.121 | 175.3 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.127 | 270.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.130 | 175.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.130 | 67.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.132 | 67.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.134 | 16.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.156 | 203.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.156 | 33.9 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.156 | 270.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.158 | 116.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.158 | 253.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
143 | 90 | 68 | 0 | 0 | 0 |
90 | 143 | 68 | 0 | 0 | 0 |
68 | 68 | 179 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.2 | -6.7 | -2.1 | 0 | 0 | 0 |
-6.7 | 12.2 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 34.5 | 0 | 0 |
0 | 0 | 0 | 0 | 34.5 | 0 |
0 | 0 | 0 | 0 | 0 | 37.9 |
Shear Modulus GV33 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSn4Au3 (mp-31301) | 0.5003 | 0.000 | 3 |
Ni2Sn4Au (mp-568925) | 0.6845 | 0.000 | 3 |
In(GaAu)2 (mp-1080559) | 0.3686 | 0.000 | 3 |
Si3Pt2 (mp-10744) | 0.3982 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Pt |
Final Energy/Atom-5.3371 eV |
Corrected Energy-53.3712 eV
-53.3712 eV = -53.3712 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)