Final Magnetic Moment0.034 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-0.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density6.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Sn |
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] |
---|---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | -0.592 | 272.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | -0.544 | 333.4 |
C (mp-66) | <1 0 0> | <0 0 1> | -0.491 | 151.5 |
C (mp-48) | <0 0 1> | <1 0 1> | -0.239 | 206.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | -0.228 | 212.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | -0.189 | 82.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -0.125 | 90.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | -0.107 | 242.5 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | -0.088 | 124.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | -0.088 | 124.1 |
C (mp-48) | <1 0 0> | <0 0 1> | -0.083 | 363.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | -0.083 | 206.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | -0.075 | 242.5 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | -0.071 | 165.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | -0.059 | 242.5 |
Mg (mp-153) | <0 0 1> | <1 0 1> | -0.055 | 124.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | -0.014 | 287.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | -0.004 | 287.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 212.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.006 | 172.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.008 | 287.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.009 | 195.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.009 | 90.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.017 | 121.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.018 | 124.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.020 | 172.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.023 | 114.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.024 | 56.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.024 | 90.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.025 | 30.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.027 | 363.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.032 | 212.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.034 | 309.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.037 | 121.2 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.040 | 90.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.041 | 140.8 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.042 | 289.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.049 | 197.1 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.049 | 289.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.052 | 146.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.056 | 309.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.061 | 309.7 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.061 | 172.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.062 | 287.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.064 | 206.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.065 | 172.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.066 | 206.9 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.075 | 206.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.076 | 212.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.076 | 363.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 172 | 72 | 0 | 0 | 0 |
172 | 103 | 72 | 0 | 0 | 0 |
72 | 72 | 217 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | -34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5 | 9.5 | -1.5 | 0 | 0 | 0 |
9.5 | -5 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 36.9 | 0 | 0 |
0 | 0 | 0 | 0 | 36.9 | 0 |
0 | 0 | 0 | 0 | 0 | -29 |
Shear Modulus GV11 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR166 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy-4.67 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg6Ga (mp-1099313) | 0.0364 | 0.038 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2484 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1393 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3661 | 0.193 | 4 |
CaNd3 (mp-983582) | 0.0102 | 0.088 | 2 |
YbPm3 (mp-981563) | 0.0090 | 0.081 | 2 |
YbSm3 (mp-981364) | 0.0145 | 0.085 | 2 |
NaDy3 (mp-976829) | 0.0065 | 0.315 | 2 |
ErPu3 (mp-1006258) | 0.0129 | 0.211 | 2 |
Xe (mp-570510) | 0.0672 | 0.000 | 1 |
Gd (mp-155) | 0.0672 | 0.000 | 1 |
Li (mp-10173) | 0.0678 | 0.003 | 1 |
Gd (mp-910209) | 0.0672 | 0.000 | 1 |
Zr (mp-131) | 0.0672 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sn_d |
Final Energy/Atom-7.2210 eV |
Corrected Energy-57.7683 eV
-57.7683 eV = -57.7683 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)