Final Magnetic Moment0.029 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 / Atom0.344 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.389 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. |
Density8.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Mo + Mo |
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 1> | <0 0 1> | 75.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 126.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 158.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 107.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 158.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 168.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 194.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 82.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 202.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 51.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 187.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 151.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 145.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 181.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 230.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 210.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 202.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 285.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 207.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 51.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 256.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 210.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 194.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 195.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 194.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 129.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 129.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.7 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4369 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3548 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4717 | 0.193 | 4 |
Hg3Sb (mp-977242) | 0.0490 | 0.174 | 2 |
Mg5Cd (mp-1094796) | 0.0730 | 0.034 | 2 |
USn (mp-972495) | 0.0614 | 0.126 | 2 |
PaPd3 (mp-862854) | 0.0702 | 0.000 | 2 |
PaPt3 (mp-862858) | 0.0494 | 0.000 | 2 |
Xe (mp-972256) | 0.2507 | 0.000 | 1 |
Cr (mp-89) | 0.0324 | 0.420 | 1 |
Tl (mp-972351) | 0.2408 | 0.000 | 1 |
Er (mp-99) | 0.2654 | 0.007 | 1 |
Ce (mp-20736) | 0.0488 | 0.081 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Mo_pv |
Final Energy/Atom-9.6209 eV |
Corrected Energy-19.2418 eV
-19.2418 eV = -19.2418 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)