material
AlNiO3
ID:
mvc-14043
DOI:
10.17188/1319028
Final Magnetic Moment0.266 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-1.761 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.343 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Al2O3 + O2 |
Band Gap0.000 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 |
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) | <0 0 1> | <0 0 1> | 25.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 8.4 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 138.8 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 34.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 134.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 142.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 60.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 121.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 293.3 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 108.9 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 120.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 134.1 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 60.1 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 242.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 159.2 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 134.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.6 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 285.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 293.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 180.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 226.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 167.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 108.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 58.7 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 209.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 259.8 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 249.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| YWO3 (mvc-15989) | 0.0992 | 0.413 | 3 |
| AlCrO3 (mvc-13996) | 0.1484 | 0.362 | 3 |
| AlCoO3 (mvc-13532) | 0.0757 | 0.255 | 3 |
| ScFeO3 (mp-769970) | 0.0685 | 0.058 | 3 |
| ScGaO3 (mp-754165) | 0.1308 | 0.018 | 3 |
| LiFeOF2 (mp-853231) | 0.1754 | 0.087 | 4 |
| Be3N2 (mp-6977) | 0.2700 | 0.029 | 2 |
| Zn3N2 (mp-754553) | 0.2086 | 0.011 | 2 |
| Al2O3 (mp-755483) | 0.5803 | 0.091 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv O |
Final Energy/Atom-5.7744 eV |
Corrected Energy-66.2857 eV
-66.2857 eV = -57.7439 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 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)