material
TmTlSe2
ID:
mp-1067280
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-1.368 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. |
Density7.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.368 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| DyTlS2 (mp-31166) | 0.0536 | 0.000 | 3 |
| TbTlS2 (mp-999119) | 0.0581 | 0.000 | 3 |
| ErTlSe2 (mp-570117) | 0.0243 | 0.000 | 3 |
| LuTlSe2 (mp-1001611) | 0.0330 | 0.000 | 3 |
| ScTlTe2 (mp-13314) | 0.0426 | 0.000 | 3 |
| Na3Mn2SbO6 (mp-985626) | 0.5920 | 0.361 | 4 |
| Na3Ni2SbO6 (mp-971678) | 0.4412 | 0.000 | 4 |
| Na2Li(NiO2)3 (mp-773956) | 0.5516 | 0.031 | 4 |
| Na3Co2SbO6 (mp-561940) | 0.5528 | 0.015 | 4 |
| Na3Co2SbO6 (mp-19087) | 0.4884 | 0.000 | 4 |
| Bi8Se7 (mp-680214) | 0.4284 | 0.009 | 2 |
| Ag2O (mp-7711) | 0.4219 | 0.120 | 2 |
| Bi4Se3 (mp-27607) | 0.4292 | 0.005 | 2 |
| TlS (mp-998912) | 0.2790 | 0.062 | 2 |
| Bi2Te3 (mp-34202) | 0.4333 | 0.000 | 2 |
| Na6MnNi3(SbO6)2 (mp-1094109) | 0.4961 | 0.139 | 5 |
| Na (mp-999501) | 0.6621 | 0.114 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Tl_d Se |
Final Energy/Atom-4.8249 eV |
Corrected Energy-20.2436 eV
Uncorrected energy = -19.2996 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -20.2436 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 652071
Submitted by
User remarks:
- Thallium thulium selenide (1/1/2)
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)