Final Magnetic Moment0.005 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-0.308 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. |
Density8.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.640 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 121.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 172.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 172.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 190.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 162.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 162.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 146.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 162.3 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 121.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 162.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 190.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 121.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 162.3 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.22 | -0.00 | 0.01 |
-0.00 | 21.23 | 0.01 |
0.01 | 0.01 | 20.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
119.50 | -0.02 | 0.08 |
-0.02 | 119.57 | 0.04 |
0.08 | 0.04 | 184.76 |
Polycrystalline dielectric constant
εpoly∞
20.99
|
Polycrystalline dielectric constant
εpoly
141.28
|
Refractive Index n4.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl9SbTe6 (mp-34292) | 0.4717 | 0.000 | 3 |
Tl4CuTe3 (mp-34765) | 0.5078 | 0.200 | 3 |
Tl4SnTe3 (mp-3019) | 0.3842 | 0.005 | 3 |
Tl4Te3Pb (mp-20740) | 0.3728 | 0.000 | 3 |
Tl9BiSe6 (mp-675989) | 0.2685 | 0.000 | 3 |
Tl5Se3 (mp-21657) | 0.3639 | 0.008 | 2 |
Nb5Ga3 (mp-30704) | 0.7226 | 0.253 | 2 |
Tl5Te3 (mp-174) | 0.4608 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Bi Te |
Final Energy/Atom-3.0593 eV |
Corrected Energy-48.9494 eV
-48.9494 eV = -48.9494 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)