material
CsTaI6
ID:
mp-606510
DOI:
10.17188/1277510
Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.749 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.179 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.3 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 199.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 213.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.9 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 164.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 105.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 105.1 |
| GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 134.2 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 213.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 105.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 210.3 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 210.3 |
| SiC (mp-8062) | <1 1 0> | <1 0 1> | 164.3 |
| ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 164.3 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 105.1 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 164.3 |
| LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 107.0 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 134.2 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 105.1 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.0 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ta_pv I |
Final Energy/Atom-3.4773 eV |
Corrected Energy-55.6369 eV
-55.6369 eV = -55.6369 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 418487
Submitted by
User remarks:
- High pressure experimental phase
- Cesium hexaiodotantalate(V)
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)