Final Magnetic Moment0.008 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-0.175 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. |
Density8.21 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.000 | 168.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.004 | 184.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 115.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.021 | 168.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.021 | 168.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.036 | 230.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.046 | 138.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.056 | 69.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.059 | 239.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.063 | 115.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.067 | 48.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.067 | 168.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.069 | 333.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.070 | 233.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.071 | 276.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.078 | 168.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.081 | 239.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.087 | 276.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.093 | 186.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.096 | 346.1 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.098 | 233.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.099 | 138.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.102 | 159.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.105 | 115.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.116 | 319.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.127 | 119.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.137 | 346.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.163 | 266.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.166 | 266.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.168 | 300.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.170 | 72.2 |
LaF3 (mp-905) | <1 0 1> | <1 1 1> | 0.170 | 140.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.172 | 140.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.181 | 233.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.190 | 159.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.193 | 230.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.194 | 279.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.209 | 168.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.222 | 233.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.227 | 69.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.228 | 276.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.228 | 159.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.231 | 233.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.232 | 276.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.233 | 24.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.236 | 319.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.244 | 233.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.245 | 72.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.249 | 159.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.249 | 233.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
178 | 79 | 54 | 0 | 0 | 0 |
79 | 178 | 54 | 0 | 0 | 0 |
54 | 54 | 197 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.9 | -1.2 | 0 | 0 | 0 |
-2.9 | 7.3 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 23.8 | 0 | 0 |
0 | 0 | 0 | 0 | 23.8 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV51 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2TiH3 (mp-1072971) | 0.3062 | 0.330 | 3 |
CoSn (mp-20536) | 0.1829 | 0.000 | 2 |
FeGe (mp-22478) | 0.0940 | 0.043 | 2 |
RhPb (mp-442) | 0.2780 | 0.000 | 2 |
FeSn (mp-21260) | 0.0720 | 0.178 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ni_pv |
Final Energy/Atom-4.4406 eV |
Corrected Energy-26.6438 eV
-26.6438 eV = -26.6438 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)