Final Magnetic Moment0.014 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-0.449 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. |
Density8.32 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 MauguinP62m [189] |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 266.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 236.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 207.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 204.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 233.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 153.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 207.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 236.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 307.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 295.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 118.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 326.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 354.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 236.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 295.5 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 207.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 110.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 233.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 255.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 220.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 325.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 220.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 206.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 236.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 236.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 325.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 307.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 236.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 325.1 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 220.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 266.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 276.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 236.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 277.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 207.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.4 |
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 |
---|---|---|---|
LaInAu (mp-21438) | 0.0347 | 0.000 | 3 |
ThCoSn (mp-22339) | 0.0780 | 0.000 | 3 |
PrInAu (mp-621132) | 0.0435 | 0.000 | 3 |
LaSnPt (mp-13250) | 0.0644 | 0.000 | 3 |
LaSnPd (mp-12510) | 0.0284 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.4948 | 0.000 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.5759 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.5754 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.5813 | 0.322 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.2967 | 0.087 | 4 |
Pu2Co (mp-20026) | 0.2509 | 0.060 | 2 |
Ti2P (mp-30218) | 0.2662 | 0.000 | 2 |
BaI2 (mp-568536) | 0.2430 | 0.006 | 2 |
CeSe2 (mp-1021484) | 0.2892 | 0.019 | 2 |
US2 (mp-2849) | 0.2487 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce In_d Ni_pv |
Final Energy/Atom-5.2706 eV |
Corrected Energy-47.4354 eV
Uncorrected energy = -47.4354 eV
Corrected energy = -47.4354 eV
|
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)