material
CsAgCl2
ID:
mp-567558
DOI:
10.17188/1268498
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 OrderingNon-magnetic |
Formation Energy / Atom-1.529 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.202 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/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 342.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 79.1 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 231.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 218.0 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 231.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 173.3 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 131.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 342.9 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 288.8 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 115.5 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 290.1 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 57.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 131.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 57.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 288.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 288.8 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 211.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 131.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 131.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 131.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.5 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 77.3 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 290.1 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 145.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 131.9 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.7 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 205.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 256.9 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 218.0 |
| Te2W (mp-22693) | <1 1 1> | <1 1 1> | 231.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.0 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 256.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 211.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.9 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 218.0 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 231.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 131.9 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 72.7 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 205.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 316.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 263.8 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 205.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 131.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 79.1 |
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| RbNaTiO3 (mp-556185) | 0.7362 | 0.000 | 4 |
| LaNiBN (mp-20881) | 0.6833 | 0.000 | 4 |
| CsNaTiO3 (mp-560791) | 0.7208 | 0.000 | 4 |
| Li6Mn(OF2)2 (mp-763786) | 0.7463 | 0.106 | 4 |
| Tc2P3 (mp-9895) | 0.6904 | 0.000 | 2 |
| Tc2P3 (mp-11690) | 0.6987 | 0.005 | 2 |
| BaNiS2 (mp-7486) | 0.4555 | 0.035 | 3 |
| BaCoS2 (mp-19832) | 0.4785 | 0.152 | 3 |
| CsLiBr2 (mp-23057) | 0.4300 | 0.005 | 3 |
| CsAgBr2 (mp-571100) | 0.0960 | 0.005 | 3 |
| CsLiCl2 (mp-23364) | 0.4755 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ag Cl |
Final Energy/Atom-3.0777 eV |
Corrected Energy-24.6214 eV
-24.6214 eV = -24.6214 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 150300
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)