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 / Atom0.515 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.602 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. |
Density13.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl2Pt3 + Tl |
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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 338.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 315.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 158.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 234.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 239.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 90.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 52.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 276.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 208.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 135.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 299.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 208.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 286.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 234.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 158.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 364.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 208.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 286.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 208.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 225.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 208.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 180.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 135.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 276.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 338.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 234.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 338.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 338.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 135.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 234.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 208.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 270.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 130.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 189.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 208.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 135.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 197.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 118.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 109 | 44 | 0 | 0 | 0 |
109 | 118 | 44 | 0 | 0 | 0 |
44 | 44 | -31 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
52.8 | -50 | 4 | 0 | 0 | 0 |
-50 | 52.8 | 4 | 0 | 0 | 0 |
4 | 4 | -20.7 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 205.6 |
Shear Modulus GV8 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR962 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH514 GPa |
Elastic Anisotropy-1.89 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2TaN3 (mp-1018710) | 0.0731 | 0.503 | 3 |
ZrTa2N3 (mp-1071766) | 0.0839 | 0.333 | 3 |
TaTi2N3 (mp-1019273) | 0.0744 | 0.526 | 3 |
Zr2TaN3 (mp-1077140) | 0.0791 | 0.633 | 3 |
HfTa2N3 (mp-1018718) | 0.0670 | 0.407 | 3 |
TaN (mp-570454) | 0.1350 | 1.307 | 2 |
TaN2 (mp-1019271) | 0.4993 | 0.967 | 2 |
TaN (mp-1497) | 0.1328 | 0.452 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Pt |
Final Energy/Atom-3.7009 eV |
Corrected Energy-22.2054 eV
-22.2054 eV = -22.2054 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)