Final Magnetic Moment0.002 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-0.348 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. |
Density6.43 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/mcm [193] |
Hall-P 6c 2 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 0.001 | 169.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.004 | 226.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 169.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.022 | 175.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.023 | 286.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.023 | 228.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.023 | 226.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.049 | 131.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.052 | 131.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.052 | 56.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.052 | 282.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.052 | 152.4 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.057 | 304.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.063 | 175.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.067 | 169.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.069 | 152.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.073 | 226.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.078 | 131.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.079 | 226.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.080 | 226.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.089 | 56.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.096 | 282.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.100 | 175.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.103 | 226.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.108 | 339.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.108 | 131.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.110 | 284.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.115 | 339.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.119 | 44.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.123 | 214.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.125 | 263.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.127 | 219.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.130 | 131.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.135 | 44.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.137 | 169.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.138 | 169.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.139 | 131.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.143 | 284.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.144 | 56.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.145 | 131.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.145 | 304.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.146 | 219.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.149 | 282.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.149 | 263.9 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.157 | 219.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.167 | 214.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.175 | 307.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.176 | 214.9 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.177 | 226.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.182 | 219.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
184 | 108 | 44 | 0 | 0 | 0 |
108 | 184 | 44 | 0 | 0 | 0 |
44 | 44 | 205 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -4.7 | -0.8 | 0 | 0 | 0 |
-4.7 | 8.4 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 22.1 | 0 | 0 |
0 | 0 | 0 | 0 | 22.1 | 0 |
0 | 0 | 0 | 0 | 0 | 26.3 |
Shear Modulus GV51 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-6.7864 eV |
Corrected Energy-108.5819 eV
-108.5819 eV = -108.5819 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)