material
ICl3
ID:
mp-27729
DOI:
10.17188/1201921
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-0.645 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. |
Density2.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.769 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 199.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 187.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 261.1 |
| AlN (mp-661) | <0 0 1> | <1 -1 -1> | 237.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 299.4 |
| AlN (mp-661) | <1 1 0> | <1 -1 1> | 271.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 237.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 295.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 309.9 |
| GaN (mp-804) | <1 1 0> | <1 -1 -1> | 237.0 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 264.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 149.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 224.6 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 132.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 265.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 217.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 271.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 199.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 309.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 286.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 224.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 217.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 309.9 |
| InAs (mp-20305) | <1 1 0> | <1 -1 1> | 271.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 180.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 261.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 309.9 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 264.8 |
| CdS (mp-672) | <1 0 0> | <1 -1 -1> | 316.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 262.0 |
| LiF (mp-1138) | <1 0 0> | <1 -1 1> | 180.9 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.8 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 264.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 224.6 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 211.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 299.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 332.2 |
| Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 237.0 |
| GaSe (mp-1943) | <0 0 1> | <1 1 1> | 214.6 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 326.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 271.6 |
| BN (mp-984) | <1 0 0> | <1 1 1> | 214.6 |
| BN (mp-984) | <1 1 1> | <1 1 -1> | 271.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 336.9 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 261.1 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 262.0 |
| MoS2 (mp-1434) | <1 1 0> | <1 -1 -1> | 237.0 |
| Al (mp-134) | <1 0 0> | <1 -1 1> | 180.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 158.9 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 143.1 |
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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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.86 | 0.57 | 0.73 |
| 0.57 | 2.93 | -0.30 |
| 0.73 | -0.30 | 3.68 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 4.08 | 0.91 | 2.20 |
| 0.91 | 3.52 | -0.42 |
| 2.20 | -0.42 | 6.53 |
Polycrystalline dielectric constant
εpoly∞
3.16
|
Polycrystalline dielectric constant
εpoly
4.71
|
Refractive Index n1.78 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: Cl I |
Final Energy/Atom-1.9650 eV |
Corrected Energy-15.7199 eV
-15.7199 eV = -15.7199 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)