material
AgAsO2
ID:
mp-997022
DOI:
10.17188/1317140
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 OrderingNM |
Formation Energy / Atom-1.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgAsO3 + As2O3 + Ag |
Band Gap2.407 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 125.3 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 125.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 95.4 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 207.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 218.4 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 225.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 125.3 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 313.3 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 276.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 159.0 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 150.5 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 306.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 317.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 313.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 254.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 245.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 125.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 174.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 301.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.0 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 276.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 254.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 250.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 349.7 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 317.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 254.4 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 262.1 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 349.7 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 225.7 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 245.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 317.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 262.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 306.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 262.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 349.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 175.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 225.7 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 127.2 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 305.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 222.6 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 313.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 313.3 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 225.7 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 125.3 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.8 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 305.8 |
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 |
|---|---|---|---|
| CuClO2 (mp-997104) | 0.6773 | 0.291 | 3 |
| NaSO2 (mp-27500) | 0.6213 | 0.119 | 3 |
| LiV2O5 (mp-627993) | 0.7479 | 0.070 | 3 |
| NaBi5O8 (mp-756721) | 0.6703 | 0.031 | 3 |
| Tl2Te2O5 (mp-29690) | 0.7425 | 0.000 | 3 |
| CaTiSiO5 (mp-704836) | 0.6814 | 1.069 | 4 |
| Cu2Te2Br2O5 (mp-542807) | 0.7355 | 0.016 | 4 |
| Al4C3 (mp-743752) | 0.7387 | 0.585 | 2 |
| Bi2O3 (mp-558953) | 0.7338 | 0.608 | 2 |
| LaZnCrBiO6 (mvc-9918) | 0.7282 | 0.203 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag As O |
Final Energy/Atom-5.1667 eV |
Corrected Energy-44.1425 eV
-44.1425 eV = -41.3333 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)