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-0.416 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. |
Density12.28 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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.001 | 15.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 199.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.003 | 61.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.003 | 184.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.003 | 61.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.004 | 199.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.008 | 199.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.010 | 107.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.011 | 107.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.014 | 107.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.015 | 199.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.018 | 107.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.028 | 336.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.032 | 199.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.033 | 61.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.033 | 61.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.044 | 304.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.048 | 117.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.053 | 188.2 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.055 | 291.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.057 | 15.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.058 | 199.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.065 | 230.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.067 | 305.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.070 | 141.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.071 | 138.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.079 | 122.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.083 | 261.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.084 | 122.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.087 | 138.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.088 | 308.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.094 | 230.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.094 | 184.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.096 | 184.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.098 | 230.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.100 | 199.4 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.100 | 325.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.102 | 188.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.104 | 230.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.106 | 217.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.106 | 322.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 0.119 | 224.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.119 | 46.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.122 | 94.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.123 | 203.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.130 | 92.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.133 | 199.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.138 | 140.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.138 | 244.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.142 | 211.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 107 | 93 | 0 | 0 | 0 |
107 | 160 | 93 | 0 | 0 | 0 |
93 | 93 | 221 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.1 | -6.8 | -2.2 | 0 | 0 | 0 |
-6.8 | 12.1 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 37.7 |
Shear Modulus GV32 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH124 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.5523 | 0.149 | 3 |
Cr2AsSe (mp-676270) | 0.5087 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.1108 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.0862 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.5006 | 0.002 | 3 |
MnBi (mp-1063902) | 0.0085 | 0.809 | 2 |
FeSe (mp-1065506) | 0.0217 | 0.342 | 2 |
TePt (mp-571512) | 0.0001 | 0.138 | 2 |
MnBi (mp-568382) | 0.0036 | 0.809 | 2 |
SnPt (mp-19856) | 0.0444 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Pt |
Final Energy/Atom-5.5155 eV |
Corrected Energy-22.0620 eV
-22.0620 eV = -22.0620 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)