Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.372 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. |
Density3.96 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.000 | 295.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 98.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.001 | 313.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.001 | 295.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.003 | 313.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.003 | 203.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.004 | 119.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.004 | 353.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.005 | 295.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.005 | 239.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.006 | 106.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.006 | 98.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.009 | 313.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.011 | 295.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.013 | 117.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.013 | 196.2 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.014 | 274.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.016 | 274.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.016 | 274.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.016 | 295.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.019 | 295.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.020 | 274.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.020 | 235.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.021 | 135.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.021 | 78.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.021 | 98.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.022 | 271.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.022 | 313.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.023 | 353.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.024 | 117.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.025 | 295.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.025 | 353.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.026 | 157.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.027 | 106.0 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.028 | 295.3 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.028 | 353.2 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.028 | 106.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.028 | 78.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.029 | 157.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.031 | 295.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.035 | 295.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.036 | 157.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.038 | 353.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.038 | 295.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.038 | 274.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.038 | 117.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.040 | 353.2 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.040 | 271.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.041 | 274.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.044 | 135.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 2 | 2 | -0 | -0 | 0 |
2 | 3 | 2 | -0 | -0 | 0 |
2 | 2 | 66 | -0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
-0 | -0 | 0 | 0 | 0 | -0 |
0 | 0 | 0 | 0 | -0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
431.3 | -229.4 | -5.7 | 0 | 0 | 0 |
-229.4 | 431.3 | -5.7 | 0 | 0 | 0 |
-5.7 | -5.7 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 2807.7 | 0 | 0 |
0 | 0 | 0 | 0 | 2807.7 | 0 |
0 | 0 | 0 | 0 | 0 | 1321.4 |
Shear Modulus GV5 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy38.06 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points74 |
U Values-- |
PseudopotentialsVASP PAW: V_pv I |
Final Energy/Atom-3.7811 eV |
Corrected Energy-30.2491 eV
-30.2491 eV = -30.2491 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)