material
AlAgO2
ID:
mp-11794
DOI:
10.17188/1188383
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-2.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlAgO2 |
Band Gap0.824 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 150.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 146.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 150.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 240.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 300.5 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 192.6 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 115.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 124.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 341.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 90.1 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 186.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 330.5 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 115.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 154.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 154.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 192.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 48.8 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 244.2 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 308.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 270.1 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 115.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.2 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 269.6 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 218.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 269.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 269.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 150.2 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 218.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.2 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.4 |
| BN (mp-984) | <0 0 1> | <1 1 1> | 186.7 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 341.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 231.1 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 308.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 218.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 192.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.3 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 269.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 300.5 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 115.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| ZnSi(AgO2)2 (mp-9359) | 0.3031 | 0.036 | 4 |
| Na2ZnSiO4 (mp-6391) | 0.5066 | 0.000 | 4 |
| ZnAg2GeO4 (mp-15144) | 0.3612 | 0.017 | 4 |
| Li2BeSiO4 (mp-554159) | 0.4631 | 0.006 | 4 |
| Na2MgSiO4 (mp-6406) | 0.4636 | 0.000 | 4 |
| LiAgF2 (mp-752882) | 0.3626 | 0.026 | 3 |
| NaGaO2 (mp-557154) | 0.4526 | 0.011 | 3 |
| NaAlO2 (mp-9212) | 0.3340 | 0.000 | 3 |
| LiBO2 (mp-14232) | 0.4434 | 0.007 | 3 |
| NaFeO2 (mp-24974) | 0.4723 | 0.056 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: O Al Ag |
Final Energy/Atom-6.0179 eV |
Corrected Energy-101.9047 eV
-101.9047 eV = -96.2864 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 99688
- 160643
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)