material
LiAg2F4
ID:
mp-758890
DOI:
10.17188/1291178
Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAgF2 + AgF2 |
Band Gap0.000 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 204.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 204.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 306.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 204.3 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 272.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 212.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 170.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 157.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 211.9 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.2 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 70.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 170.2 |
| Ni (mp-23) | <1 0 0> | <1 0 1> | 236.1 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 170.2 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 306.4 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 212.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 141.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 100.3 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 68.1 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 238.3 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 272.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.4 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 340.4 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 170.2 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 272.4 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 306.4 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 70.9 |
| Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 306.4 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 272.4 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 34.0 |
| Au (mp-81) | <1 1 0> | <1 1 0> | 100.3 |
| Au (mp-81) | <1 1 1> | <1 0 1> | 236.1 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 306.4 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 212.8 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 306.4 |
| C (mp-48) | <1 0 0> | <1 1 1> | 211.9 |
| C (mp-48) | <1 0 1> | <0 0 1> | 272.4 |
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 |
|---|---|---|---|
| PdS2 (mp-13682) | 0.6052 | 0.000 | 2 |
| PdSe2 (mp-2418) | 0.7091 | 0.000 | 2 |
| Ag3O4 (mp-1605) | 0.7190 | 0.000 | 2 |
| AlCr2O4 (mvc-4602) | 0.3058 | 0.492 | 3 |
| Ti2AlO4 (mvc-4454) | 0.2875 | 0.387 | 3 |
| Mn2AlO4 (mvc-4637) | 0.3756 | 0.447 | 3 |
| Al(FeO2)2 (mvc-4633) | 0.3751 | 0.430 | 3 |
| AlV2O4 (mvc-4638) | 0.2019 | 0.510 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag F |
Final Energy/Atom-3.6990 eV |
Corrected Energy-51.7853 eV
-51.7853 eV = -51.7853 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)