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-0.862 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlBr |
Band Gap2.406 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <1 1 1> | 177.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 64.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 283.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 135.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 203.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 362.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 122.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 271.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 283.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 181.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 171.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 244.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 113.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 244.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 271.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 122.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 294.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 339.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 271.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 183.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 271.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 362.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 244.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 362.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 256.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 85.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 265.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 305.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 265.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 265.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 317.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 90.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 317.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 256.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 256.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 294.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 256.7 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 294.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 294.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 283.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 271.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 192.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 226.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 226.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 90.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 67.9 |
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 |
---|---|---|---|
TlSbSe2 (mp-567318) | 0.6706 | 0.000 | 3 |
TlCl (mp-571079) | 0.2853 | 0.019 | 2 |
InCl (mp-571555) | 0.4841 | 0.002 | 2 |
Cs2O2 (mp-1063779) | 0.3846 | 0.343 | 2 |
TlI (mp-22858) | 0.0630 | 0.023 | 2 |
InCl (mp-571636) | 0.4728 | 0.002 | 2 |
Si (mp-1001113) | 0.7078 | 0.490 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Br |
Final Energy/Atom-2.8609 eV |
Corrected Energy-11.4437 eV
-11.4437 eV = -11.4437 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)