material
CuAg7As4ClO14
ID:
mp-653450
DOI:
10.17188/1281218
Final Magnetic Moment1.011 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-1.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3AsO4 + AgCl + Cu4Ag(AsO4)3 + AgAsO3 |
Band Gap0.207 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Electronic Structure
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
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 287.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 287.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 287.1 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 187.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 287.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.1 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 173.0 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 173.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.7 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 287.1 |
| TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 287.1 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 -1> | 173.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.7 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 287.1 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 173.0 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 153.0 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 287.1 |
| C (mp-66) | <1 0 0> | <0 0 1> | 191.4 |
| LaF3 (mp-905) | <1 0 1> | <0 0 1> | 287.1 |
| InSb (mp-20012) | <1 0 0> | <1 0 -1> | 173.0 |
| SiC (mp-11714) | <1 0 0> | <1 0 1> | 187.7 |
| Au (mp-81) | <1 0 0> | <1 0 -1> | 173.0 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 287.1 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 287.1 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 95.7 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 95.7 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 287.1 |
| YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 187.7 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 287.1 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 287.1 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 287.1 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 287.1 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 287.1 |
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 |
|---|---|---|---|
| Na2Ge2O5 (mp-780053) | 0.6278 | 0.011 | 3 |
| Na4P2O7 (mp-27579) | 0.6551 | 0.000 | 3 |
| Na5P3O10 (mp-557529) | 0.7433 | 0.004 | 3 |
| Na2Ge2O5 (mp-771248) | 0.7189 | 0.012 | 3 |
| Sn2Ge2O7 (mp-768877) | 0.7422 | 0.039 | 3 |
| Li2NiP2O7 (mp-762170) | 0.6120 | 0.038 | 4 |
| LiNi4(PO4)3 (mp-861753) | 0.6175 | 0.028 | 4 |
| MnBiAsO5 (mp-565979) | 0.6107 | 0.000 | 4 |
| Na5Bi2As5O18 (mp-560658) | 0.6083 | 0.000 | 4 |
| Li5NiP3O11 (mp-861091) | 0.5962 | 0.050 | 4 |
| Li7MnP4O14F (mp-762708) | 0.5593 | 0.068 | 5 |
| Li7FeP4O14F (mp-762690) | 0.5312 | 0.065 | 5 |
| Li7CuAs4ClO14 (mp-769204) | 0.6035 | 0.082 | 5 |
| KNa2Zn3(PO4)3 (mp-14536) | 0.7204 | 0.002 | 5 |
| BaVZnP2O9 (mp-554925) | 0.7202 | 0.010 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ag As Cl O |
Final Energy/Atom-4.9312 eV |
Corrected Energy-285.9469 eV
-285.9469 eV = -266.2828 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 67952
Submitted by
User remarks:
- Heptasilver copper bis(diarsenate) chloride
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)