Final Magnetic Moment1.209 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-0.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density13.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUGa3 + U |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 240.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 108.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 80.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 26.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 240.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 170.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 188.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 237.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 231.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 133.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 139.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 200.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 154.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 237.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 194.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 296.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 170.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 325.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 305.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 262.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 262.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 237.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 188.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 118.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 155.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg6SnB (mp-1099300) | 0.3552 | 0.445 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5212 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4411 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5361 | 0.193 | 4 |
Tl3Br (mp-982064) | 0.0269 | 0.169 | 2 |
ScSn3 (mp-972889) | 0.0503 | 0.100 | 2 |
NaTm (mp-977206) | 0.0299 | 0.293 | 2 |
MgZr (mp-1094882) | 0.0178 | 0.074 | 2 |
MgTi (mp-1094894) | 0.0486 | 0.225 | 2 |
Xe (mp-972256) | 0.3304 | 0.000 | 1 |
Cr (mp-89) | 0.0657 | 0.420 | 1 |
Tl (mp-972351) | 0.2809 | 0.000 | 1 |
Er (mp-99) | 0.3546 | 0.010 | 1 |
Ce (mp-20736) | 0.1468 | 0.097 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ga_d |
Final Energy/Atom-7.2735 eV |
Corrected Energy-14.5470 eV
-14.5470 eV = -14.5470 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)