Final Magnetic Moment0.012 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-0.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density10.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPd3 |
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 0 1> | 72.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 223.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 214.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 173.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 253.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 238.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 291.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 185.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 145.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 198.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 198.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 238.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 173.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 198.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 173.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 124.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 253.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 300.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 272.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 145.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 253.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 326.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 148.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 248.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 201.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 128.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 322.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 214.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 201.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 198.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 257.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 173.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 257.8 |
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 |
---|---|---|---|
LiMg6Ga (mp-1099313) | 0.0347 | 0.038 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2367 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1359 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3562 | 0.193 | 4 |
CuAg3 (mp-984351) | 0.0174 | 0.086 | 2 |
Sm3Gd (mp-1005895) | 0.0153 | 0.021 | 2 |
SiAu3 (mp-972868) | 0.0155 | 0.166 | 2 |
Ti3Al (mp-1823) | 0.0165 | 0.000 | 2 |
Ti3Ga (mp-30672) | 0.0205 | 0.000 | 2 |
Xe (mp-570510) | 0.0769 | 0.000 | 1 |
Gd (mp-155) | 0.0768 | 0.000 | 1 |
Li (mp-10173) | 0.0772 | 0.003 | 1 |
Gd (mp-910209) | 0.0768 | 0.000 | 1 |
Zr (mp-131) | 0.0768 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pd |
Final Energy/Atom-6.3887 eV |
Corrected Energy-51.1098 eV
-51.1098 eV = -51.1098 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)