material
CrAuO2
ID:
mp-997159
DOI:
10.17188/1317200
Final Magnetic Moment6.000 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-1.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrAuO2 |
Band Gap1.062 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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> | 24.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 8.2 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 76.0 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 81.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 139.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 90.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 106.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 152.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 131.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 147.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 342.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.7 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 152.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 329.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 212.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.6 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.7 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.8 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 106.4 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 204.7 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 171.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 155.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2BN2F (mp-10233) | 0.7303 | 0.000 | 4 |
| Ca2BHN2 (mp-24266) | 0.7393 | 0.000 | 4 |
| MnAgO2 (mp-997160) | 0.0199 | 0.035 | 3 |
| AgRhO2 (mp-997106) | 0.0293 | 0.038 | 3 |
| MnAgO2 (mp-997162) | 0.0193 | 0.035 | 3 |
| CrAuO2 (mp-996996) | 0.0018 | 0.000 | 3 |
| AgRhO2 (mp-1018033) | 0.0066 | 0.038 | 3 |
| LiMn3Al2(HO2)6 (mp-690617) | 0.7113 | 0.000 | 5 |
| LiMn3Al2(HO2)6 (mp-763680) | 0.7032 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Au O |
Final Energy/Atom-6.4590 eV |
Corrected Energy-58.5068 eV
-58.5068 eV = -51.6717 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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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)