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-0.339 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.045 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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Al (mp-134) | <1 1 1> | <0 0 1> | 0.000 | 254.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.004 | 137.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.013 | 137.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.016 | 232.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.016 | 254.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.028 | 254.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.030 | 302.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.032 | 53.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.042 | 313.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.044 | 232.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.049 | 92.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.064 | 313.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 1> | 0.065 | 201.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.079 | 78.3 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.083 | 151.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.091 | 185.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.103 | 58.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.105 | 176.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.105 | 58.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.114 | 58.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 0.118 | 151.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.121 | 156.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.122 | 273.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.128 | 166.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 0.129 | 151.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.133 | 241.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.133 | 139.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.134 | 321.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.134 | 97.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.139 | 241.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.143 | 187.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.145 | 137.0 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | 0.149 | 151.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.155 | 332.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.163 | 293.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.170 | 78.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.170 | 97.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.171 | 78.3 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.178 | 332.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.179 | 151.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.185 | 66.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.188 | 166.0 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.197 | 132.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.204 | 232.2 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.209 | 151.2 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.209 | 132.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.214 | 214.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.220 | 132.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.221 | 26.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.265 | 166.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | 101 | 43 | 0 | 0 | 0 |
101 | 208 | 43 | 0 | 0 | 0 |
43 | 43 | 250 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.9 | -0.6 | 0 | 0 | 0 |
-2.9 | 6.3 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 20.2 | 0 | 0 |
0 | 0 | 0 | 0 | 20.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18.6 |
Shear Modulus GV63 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCoSn (mp-1024996) | 0.0213 | 0.553 | 3 |
VFeSb (mp-1077808) | 0.0213 | 0.468 | 3 |
UCuSn (mp-1072756) | 0.0069 | 0.103 | 3 |
SrSbAu (mp-11815) | 0.0283 | 0.321 | 3 |
SrAgSb (mp-11217) | 0.0236 | 0.214 | 3 |
Fe2Sn (mp-510164) | 0.0340 | 0.200 | 2 |
NiS2 (mp-849075) | 0.0541 | 1.104 | 2 |
Fe2Sn (mp-580763) | 0.0339 | 0.200 | 2 |
NbAu2 (mp-1606) | 0.0434 | 0.000 | 2 |
In2Bi (mp-571172) | 0.0383 | 0.090 | 2 |
Ti (mp-72) | 0.2677 | 0.000 | 1 |
Li (mp-1063005) | 0.0412 | 0.019 | 1 |
Hf (mp-1009460) | 0.2571 | 0.045 | 1 |
Hg (mp-10861) | 0.0153 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-6.9333 eV |
Corrected Energy-41.5999 eV
-41.5999 eV = -41.5999 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)