Final Magnetic Moment0.026 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-0.609 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. |
Density8.13 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 |
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 192.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 220.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 165.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 137.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 247.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 315.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 315.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 143.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 220.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 55.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 95.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 330.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 55.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 198.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 220.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 346.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 288.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 334.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 238.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 220.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 247.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 315.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 238.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 95.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 330.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 55.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 47.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 288.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 198.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 137.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 303.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 238.5 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 220.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 192.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 143.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 247.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 123.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | -0.00 | 0.00 |
-0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNbGe (mp-9951) | 0.0529 | 0.000 | 3 |
HfFeGe (mp-22191) | 0.1094 | 0.000 | 3 |
CeAlPd (mp-21158) | 0.1063 | 0.000 | 3 |
ThGaNi (mp-1079601) | 0.0916 | 0.000 | 3 |
PuGaNi (mp-1091393) | 0.1037 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.3001 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4774 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.5257 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4871 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.1298 | 0.099 | 4 |
Fe2P (mp-778) | 0.3276 | 0.001 | 2 |
Pu2Co (mp-20026) | 0.3654 | 0.224 | 2 |
BaI2 (mp-568536) | 0.3536 | 0.006 | 2 |
BaCl2 (mp-567680) | 0.3399 | 0.030 | 2 |
Co2As (mp-1079254) | 0.4239 | 0.075 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ga_d Ce |
Final Energy/Atom-5.5265 eV |
Corrected Energy-49.7385 eV
-49.7385 eV = -49.7385 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)