material
Tl4CrI6
ID:
mp-567325
DOI:
10.17188/1273805
Final Magnetic Moment8.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.553 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlI + CrI2 |
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 MauguinP4/mnc [128] |
Hall-P 4 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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.
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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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 278.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 278.3 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 278.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 278.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 254.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 185.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 185.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 87.0 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 131.2 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 262.3 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 254.4 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 278.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 278.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 131.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 278.3 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 87.0 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 127.2 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 87.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 262.3 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 261.1 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 157.4 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 278.3 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 174.1 |
| GaP (mp-2490) | <1 1 0> | <1 0 1> | 127.2 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 261.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 174.1 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 278.3 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 278.3 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 278.3 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 87.0 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 127.2 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 127.2 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 261.1 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 92.8 |
| SiC (mp-11714) | <1 1 0> | <1 1 0> | 262.3 |
| Si (mp-149) | <1 1 0> | <1 0 1> | 127.2 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 261.1 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 87.0 |
| C (mp-48) | <0 0 1> | <1 0 0> | 278.3 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 185.5 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 174.1 |
| CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 278.3 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 185.5 |
| TiO2 (mp-390) | <1 1 0> | <1 1 0> | 262.3 |
| TiO2 (mp-390) | <1 1 1> | <1 1 0> | 262.3 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 87.0 |
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 |
|---|---|---|---|
| KTh(SbSe3)2 (mp-568904) | 0.5478 | 0.000 | 4 |
| Rb2SbCl3F2 (mp-554605) | 0.7355 | 0.000 | 4 |
| BaLa(BiS3)2 (mp-555699) | 0.5590 | 0.000 | 4 |
| CaSnS3 (mp-866936) | 0.6372 | 0.213 | 3 |
| CsPbBr3 (mp-567681) | 0.6570 | 0.000 | 3 |
| U2Ge4Mo3 (mp-541491) | 0.5790 | 0.008 | 3 |
| Cd(In2I3)2 (mp-616218) | 0.2416 | 0.008 | 3 |
| Tl4CdI6 (mp-570339) | 0.3332 | 0.014 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Cr_pv I |
Final Energy/Atom-3.1180 eV |
Corrected Energy-68.5955 eV
-68.5955 eV = -68.5955 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 38143
Submitted by
User remarks:
- Tetrathallium hexaiodochromate(II)
- High pressure experimental phase
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)