Final Magnetic Moment0.000 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-0.638 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density9.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThGa2 |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 163.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 62.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 120.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 168.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 120.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 145.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 62.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 168.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 314.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 145.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 176.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 272.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 120.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 188.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 236.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 265.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 120.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 308.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 265.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 217.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 62.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 314.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 314.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 265.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 144.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 168.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 251.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 265.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 290.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 238.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 157.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 94.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 241.3 |
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 |
---|---|---|---|
PrHSe (mp-1025029) | 0.0092 | 0.000 | 3 |
YbCuSi (mp-8124) | 0.0091 | 0.010 | 3 |
CeHSe (mp-24011) | 0.0091 | 0.000 | 3 |
SrLiP (mp-10614) | 0.0001 | 0.075 | 3 |
EuZnSi (mp-21234) | 0.0147 | 0.000 | 3 |
MnB2 (mp-1000769) | 0.0150 | 0.068 | 2 |
SmGa2 (mp-477) | 0.0088 | 0.000 | 2 |
MnB2 (mp-585) | 0.0228 | 0.068 | 2 |
GdGa2 (mp-19773) | 0.0197 | 0.000 | 2 |
CeGa2 (mp-912227) | 0.0173 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Ga_d |
Final Energy/Atom-5.1282 eV |
Corrected Energy-15.3846 eV
-15.3846 eV = -15.3846 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)