material
ClF
ID:
mp-29504
DOI:
10.17188/1203977
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-0.877 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.048 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 208.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 164.7 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 156.5 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 248.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 124.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 124.4 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 156.5 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 208.0 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 124.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 138.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 291.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 311.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 124.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 215.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 93.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 219.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 291.2 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 208.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 329.3 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 311.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 93.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 73.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 291.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 261.8 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 124.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.2 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 344.4 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 137.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 93.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 171.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 171.8 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 107.6 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 281.7 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 261.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 247.0 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 54.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.0 |
| Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 219.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 249.6 |
Elasticity
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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 3.58 | 0.00 | -0.00 |
| -0.00 | 3.04 | 0.03 |
| 0.00 | 0.03 | 1.88 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 6.65 | 0.00 | -0.00 |
| 0.00 | 6.72 | 0.11 |
| -0.00 | 0.11 | 2.00 |
Polycrystalline dielectric constant
εpoly∞
2.83
|
Polycrystalline dielectric constant
εpoly
5.12
|
Refractive Index n1.68 |
Potentially ferroelectric?False |
Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: F Cl |
Final Energy/Atom-2.2140 eV |
Corrected Energy-17.7122 eV
-17.7122 eV = -17.7122 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 406442
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)