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-1.427 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.031 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 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 80.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.000 | 161.1 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.000 | 197.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.001 | 241.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 80.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.001 | 241.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 241.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 241.7 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 1> | 0.001 | 296.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.002 | 161.1 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.002 | 98.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.002 | 241.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.003 | 241.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.005 | 231.9 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.005 | 98.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.005 | 161.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.005 | 161.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.005 | 161.1 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.006 | 98.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.007 | 231.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.007 | 231.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 1> | 0.007 | 296.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.007 | 161.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.008 | 261.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.008 | 296.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.009 | 261.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.009 | 296.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.010 | 298.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.011 | 229.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.012 | 241.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.012 | 165.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.012 | 286.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.013 | 231.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.014 | 165.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.014 | 286.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.015 | 296.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.015 | 198.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.016 | 364.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.016 | 165.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.016 | 331.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.016 | 286.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 0.017 | 296.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.019 | 286.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.020 | 286.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.020 | 165.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.021 | 331.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.022 | 286.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 0.025 | 296.7 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.025 | 261.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.026 | 241.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1180 | -685.6 | -7.2 | 0 | 0 | 0 |
-685.6 | 1180 | -7.2 | 0 | 0 | 0 |
-7.2 | -7.2 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 2645.6 | 0 | 0 |
0 | 0 | 0 | 0 | 2645.6 | 0 |
0 | 0 | 0 | 0 | 0 | 3731.2 |
Shear Modulus GV6 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy77.23 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.25 | -0.00 | -0.00 |
-0.00 | 2.25 | -0.00 |
-0.00 | -0.00 | 3.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.66 | -0.00 | -0.00 |
-0.00 | 2.66 | -0.00 |
-0.00 | -0.00 | 7.14 |
Polycrystalline dielectric constant
εpoly∞
2.61
|
Polycrystalline dielectric constant
εpoly
4.16
|
Refractive Index n1.62 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Cl |
Final Energy/Atom-3.0554 eV |
Corrected Energy-24.4432 eV
-24.4432 eV = -24.4432 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)