Final Magnetic Moment0.007 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-0.279 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. |
Density4.25 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†
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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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.000 | 200.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 114.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 114.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.000 | 156.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 114.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 257.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.004 | 200.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.004 | 187.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.005 | 187.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.009 | 231.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.011 | 185.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.011 | 114.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.012 | 28.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.012 | 28.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.013 | 272.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.014 | 214.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.016 | 185.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.017 | 200.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.017 | 187.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.021 | 267.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.024 | 156.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.029 | 200.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.031 | 139.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.037 | 133.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.037 | 214.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.041 | 139.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.043 | 85.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.047 | 187.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.050 | 28.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.051 | 257.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.053 | 200.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.053 | 278.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.054 | 185.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.057 | 272.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.062 | 114.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.066 | 185.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.067 | 200.5 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.075 | 327.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.078 | 214.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.091 | 272.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.091 | 231.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.091 | 196.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.093 | 80.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.102 | 78.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.103 | 214.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.104 | 133.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.111 | 267.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.119 | 117.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.119 | 139.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.120 | 107.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 85 | 63 | 0 | 0 | 0 |
85 | 192 | 63 | 0 | 0 | 0 |
63 | 63 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2.6 | -1.1 | 0 | 0 | 0 |
-2.6 | 6.7 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18.7 |
Shear Modulus GV62 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2378 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1242 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3523 | 0.193 | 4 |
CuAg3 (mp-984351) | 0.0168 | 0.086 | 2 |
VPd3 (mp-979980) | 0.0165 | 0.000 | 2 |
Sm3Gd (mp-1005895) | 0.0234 | 0.022 | 2 |
Ti3Ga (mp-30672) | 0.0232 | 0.000 | 2 |
Ca3Mg (mp-1094989) | 0.0173 | 0.031 | 2 |
Tb (mp-1059813) | 0.0838 | 0.019 | 1 |
Ca (mp-1064227) | 0.0828 | 0.007 | 1 |
Lu (mp-1059288) | 0.0838 | 0.000 | 1 |
Ho (mp-1058701) | 0.0840 | 0.010 | 1 |
Er (mp-1057464) | 0.0838 | 0.007 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al |
Final Energy/Atom-7.1372 eV |
Corrected Energy-57.0974 eV
-57.0974 eV = -57.0974 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)