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 / Atom0.230 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.230 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. |
Density11.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl + Ni |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 225.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 84.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 77.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 118.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 118.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 103.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 358.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 337.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 77.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 109.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.1 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 118.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 109.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 168.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 315.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 310.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 274.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 77.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 103.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 77.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 207.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 146.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 146.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 237.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 225.8 |
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 |
---|---|---|---|
BRh (mp-567164) | 0.2256 | 0.000 | 2 |
CuSn (mp-10598) | 0.0758 | 0.000 | 2 |
InCu (mp-1018053) | 0.1825 | 0.051 | 2 |
CuBi (mp-569792) | 0.2483 | 0.105 | 2 |
FeTe (mp-10761) | 0.1877 | 0.186 | 2 |
Ni2SbTe (mp-676310) | 0.6597 | 0.012 | 3 |
Cr2SbTe (mp-675700) | 0.1840 | 0.320 | 3 |
CuNiSb2 (mp-11834) | 0.3806 | 0.001 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Tl_d |
Final Energy/Atom-3.8422 eV |
Corrected Energy-15.3690 eV
-15.3690 eV = -15.3690 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)