material
CrAgO4
ID:
mp-849702
DOI:
10.17188/1308388
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-0.796 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrAgO4 |
Band Gap1.402 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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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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) | <1 1 1> | <0 0 1> | 256.0 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 271.9 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 178.9 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 89.5 |
| AlN (mp-661) | <1 0 0> | <1 1 -1> | 249.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 223.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 271.9 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 209.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 102.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 153.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 307.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 139.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 108.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 204.8 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 117.7 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 313.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 108.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 256.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 227.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 313.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 256.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 139.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.2 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 108.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 134.2 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 313.1 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 134.2 |
| LiF (mp-1138) | <1 1 1> | <0 1 0> | 313.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 102.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 139.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 313.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.0 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 256.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 268.4 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 134.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 227.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 264.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 69.9 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 268.4 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 217.8 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 204.8 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 256.0 |
| LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 256.0 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 108.9 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 134.2 |
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 |
|---|---|---|---|
| MnPO4 (mp-689981) | 0.6208 | 0.090 | 3 |
| CuPO4 (mp-673017) | 0.6211 | 0.120 | 3 |
| Li2Cr2O7 (mp-772318) | 0.6152 | 0.043 | 3 |
| CaSiO3 (mp-649676) | 0.6016 | 0.357 | 3 |
| V2Bi4O11 (mp-690568) | 0.5507 | 0.075 | 3 |
| Cs2Si(HO2)2 (mp-995230) | 0.6193 | 0.061 | 4 |
| LiSnPO4 (mp-757042) | 0.5867 | 0.061 | 4 |
| Tl2CuAsO4 (mp-559727) | 0.6101 | 0.019 | 4 |
| KP(HO2)2 (mp-604119) | 0.5853 | 0.058 | 4 |
| LiSn4(PO4)3 (mp-765150) | 0.6077 | 0.080 | 4 |
| K2LiVPO6 (mp-764301) | 0.6538 | 0.087 | 5 |
| LiMnP2HO7 (mp-780584) | 0.6903 | 0.062 | 5 |
| LiFePH2O5 (mp-780200) | 0.6961 | 0.075 | 5 |
| Li2FeP2HO8 (mp-705456) | 0.7047 | 0.180 | 5 |
| Li2SbSO4F3 (mp-769153) | 0.6367 | 0.075 | 5 |
| FePH5NO4F (mp-705481) | 0.6991 | 0.660 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Ag O |
Final Energy/Atom-5.7321 eV |
Corrected Energy-147.9572 eV
-147.9572 eV = -137.5695 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 2.3357 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)