Final Magnetic Moment1.999 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-0.779 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. |
Density3.35 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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 289.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 334.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 275.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 289.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 234.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 301.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 275.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 289.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 167.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 289.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 289.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 334.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 301.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 167.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 267.5 |
Al (mp-134) | <1 0 0> | <1 1 0> | 289.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 206.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 167.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 334.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 133.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 289.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 206.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 256.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 289.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 275.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 66.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 267.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 334.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 267.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 267.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 100.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 256.8 |
C (mp-66) | <1 1 1> | <1 1 0> | 173.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 200.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 267.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 234.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 167.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 200.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 289.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 200.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 256.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 289.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 206.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 200.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 1 | 1 | 0 | 0 | 0 |
1 | 3 | 1 | 0 | 0 | 0 |
1 | 1 | 82 | 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) |
|||||
---|---|---|---|---|---|
366.6 | -96.5 | -4.9 | 0 | 0 | 0 |
-96.5 | 366.6 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 12.4 | 0 | 0 | 0 |
0 | 0 | 0 | 4112.3 | 0 | 0 |
0 | 0 | 0 | 0 | 4112.3 | 0 |
0 | 0 | 0 | 0 | 0 | 926.2 |
Shear Modulus GV6 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy60.59 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Br |
Final Energy/Atom-4.2777 eV |
Corrected Energy-34.2216 eV
-34.2216 eV = -34.2216 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)