material
ThI4
ID:
mp-27697
DOI:
10.17188/1201896
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-1.240 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.830 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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
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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 278.1 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 226.6 |
| TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 208.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 238.2 |
| Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 208.6 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 119.1 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.6 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 278.1 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 226.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.1 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 113.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 278.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 208.6 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 278.1 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 139.1 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 139.1 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 113.9 |
| Mg (mp-153) | <1 0 0> | <0 1 1> | 133.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 278.1 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 278.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.1 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 113.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.1 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 113.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.1 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.6 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 278.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 69.5 |
| InP (mp-20351) | <1 1 1> | <1 0 0> | 119.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.4 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 278.1 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 226.6 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 139.1 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 208.6 |
| InSb (mp-20012) | <1 1 1> | <1 0 0> | 238.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 69.5 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 238.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 278.1 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 238.2 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 278.1 |
| SiC (mp-11714) | <1 1 0> | <1 1 0> | 164.8 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 238.2 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 113.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 278.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 195.4 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 69.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 139.1 |
| CdTe (mp-406) | <1 1 1> | <1 0 0> | 238.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SbF4 (mvc-15178) | 0.4704 | 0.181 | 2 |
| Zr3Ir (mp-30748) | 0.4853 | 0.000 | 2 |
| NaSb (mp-7944) | 0.4849 | 0.000 | 2 |
| LiAs (mp-7943) | 0.4875 | 0.000 | 2 |
| Pd4S (mp-7819) | 0.4902 | 0.000 | 2 |
| Rb2UF6 (mp-13595) | 0.4830 | 0.000 | 3 |
| BaCaI4 (mp-753709) | 0.4001 | 0.069 | 3 |
| Nb(SeBr)2 (mp-541667) | 0.4271 | 0.000 | 3 |
| Th(InBr3)2 (mp-617543) | 0.4547 | 0.000 | 3 |
| TbRb2F6 (mp-3010) | 0.3236 | 0.000 | 3 |
| Rb (mp-640416) | 0.6919 | 0.029 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: I Th |
Final Energy/Atom-3.9374 eV |
Corrected Energy-78.7484 eV
-78.7484 eV = -78.7484 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 23942
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)