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 OrderingUnknown |
Formation Energy / Atom-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density10.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl3Bi + Bi |
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 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 157.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 238.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 334.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 172.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 310.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 172.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 59.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 256.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 221.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 354.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 265.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 197.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 103.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 98.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 273.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 98.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 236.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 339.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 157.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 157.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 59.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 310.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 339.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 295.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 216.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 221.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 98.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 273.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 334.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 98.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCu2 (mp-12118) | 0.0138 | 0.096 | 2 |
Ti2Ga (mp-30671) | 0.0043 | 0.000 | 2 |
Zr2Al (mp-2557) | 0.0228 | 0.016 | 2 |
NpGa2 (mp-19849) | 0.0006 | 0.017 | 2 |
Fe2Ge (mp-20432) | 0.0415 | 0.076 | 2 |
BaAgBi (mp-30332) | 0.0024 | 0.280 | 3 |
SrBiAu (mp-31141) | 0.0220 | 0.325 | 3 |
BaAgSb (mp-11213) | 0.0002 | 0.303 | 3 |
FeCoSn (mp-1025124) | 0.0072 | 0.368 | 3 |
TiGaPd (mp-1025045) | 0.0603 | 0.000 | 3 |
Ti (mp-72) | 0.2338 | 0.000 | 1 |
Hf (mp-1009460) | 0.2179 | 0.041 | 1 |
Hg (mp-10861) | 0.1880 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Bi |
Final Energy/Atom-3.3860 eV |
Corrected Energy-10.1580 eV
-10.1580 eV = -10.1580 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)