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-0.184 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. |
Density10.94 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
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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> | 0.013 | 67.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.013 | 321.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.014 | 50.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.015 | 135.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.019 | 152.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.020 | 270.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.028 | 332.3 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.029 | 270.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.030 | 67.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.035 | 304.4 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.036 | 270.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.036 | 150.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.037 | 67.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.037 | 270.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.037 | 67.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.038 | 130.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.039 | 270.6 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.039 | 130.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.041 | 135.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.042 | 135.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.050 | 321.3 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.051 | 216.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.051 | 270.6 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.053 | 271.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.053 | 355.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.053 | 130.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.054 | 67.6 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.065 | 139.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.067 | 355.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.069 | 67.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.071 | 270.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.076 | 346.8 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.079 | 67.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.079 | 232.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.081 | 33.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.081 | 125.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.083 | 270.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.084 | 270.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.086 | 271.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.089 | 219.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.089 | 241.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.101 | 118.4 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 0.102 | 225.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.102 | 67.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.107 | 270.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.108 | 216.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.111 | 67.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.112 | 275.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.113 | 16.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.121 | 175.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 66 | 52 | 0 | 0 | 0 |
66 | 90 | 52 | 0 | 0 | 0 |
52 | 52 | 131 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.6 | -16.9 | -3.5 | 0 | 0 | 0 |
-16.9 | 25.6 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 41.5 | 0 | 0 |
0 | 0 | 0 | 0 | 41.5 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Shear Modulus GV21 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5344 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.5670 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.1084 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.2745 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.4107 | 0.002 | 3 |
NiTe (mp-203) | 0.1151 | 0.005 | 2 |
PtPb (mp-1066274) | 0.0322 | 0.000 | 2 |
NiBi (mp-999318) | 0.1228 | 0.003 | 2 |
CuAs (mp-12070) | 0.0014 | 0.054 | 2 |
NiSb (mp-810) | 0.0582 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Au |
Final Energy/Atom-3.8260 eV |
Corrected Energy-15.3041 eV
-15.3041 eV = -15.3041 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)