material
ThTl
ID:
mp-542382
DOI:
10.17188/1266508
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 / Atom-0.151 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. |
Density12.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <1 0 0> | 109.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.0 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 216.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 256.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 132.0 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 219.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 216.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 109.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 66.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 330.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 97.8 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 132.0 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 131.4 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 216.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 264.0 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 97.8 |
| C (mp-66) | <1 1 0> | <1 0 0> | 109.8 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 109.8 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 219.7 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 330.0 |
| LaF3 (mp-905) | <1 0 1> | <0 1 1> | 293.3 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 198.0 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 132.0 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 216.4 |
| SiC (mp-11714) | <1 1 0> | <1 0 0> | 109.8 |
| SiC (mp-11714) | <1 1 1> | <0 0 1> | 264.0 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 219.7 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 293.3 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 264.0 |
| Au (mp-81) | <1 1 0> | <1 0 0> | 219.7 |
| WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 97.8 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 330.0 |
| SiC (mp-8062) | <1 0 0> | <0 1 0> | 288.6 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 264.0 |
| TiO2 (mp-390) | <1 1 1> | <0 1 0> | 216.4 |
| CsI (mp-614603) | <1 1 1> | <0 1 0> | 216.4 |
| MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 216.4 |
| MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 293.3 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 216.4 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 216.4 |
| Cu (mp-30) | <1 1 0> | <1 0 0> | 109.8 |
| GaTe (mp-542812) | <0 0 1> | <0 1 1> | 293.3 |
| GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 293.3 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 330.0 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 330.0 |
| Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 195.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 72.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 330.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.8 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 288.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cr11Ge8 (mp-571123) | 0.6634 | 0.101 | 2 |
| Re4Si7 (mp-568595) | 0.6641 | 0.000 | 2 |
| AlAu2 (mp-30550) | 0.6584 | 0.002 | 2 |
| HfGa (mp-510188) | 0.3337 | 0.000 | 2 |
| Ti9Se2 (mp-619905) | 0.6584 | 0.019 | 2 |
| ThZr2F12 (mp-29062) | 0.7044 | 0.000 | 3 |
| Sr3La2Cl12 (mp-768615) | 0.7015 | 0.041 | 3 |
| Mn2Nb9Ge8 (mp-567194) | 0.5900 | 0.044 | 3 |
| Mn9(NbGe4)2 (mp-29905) | 0.7393 | 0.000 | 3 |
| Ta2V4Si5 (mp-17806) | 0.7294 | 0.180 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Th Tl_d |
Final Energy/Atom-5.0403 eV |
Corrected Energy-120.9662 eV
-120.9662 eV = -120.9662 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 106158
Submitted by
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)