material

Al2NiO4

ID:

mp-688785

DOI:

10.17188/1284436


Tags: Dialuminium nickel oxide

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.707 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.025 eV

The 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.

Density
4.30 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Al2NiO4
Band Gap
3.105 eV

In 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.

Space Group

Hermann Mauguin
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <1 0 0> <1 1 0> -1.083 283.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> -1.043 188.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> -1.031 200.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.658 133.6
ZnO (mp-2133) <1 0 0> <1 0 0> -0.639 267.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.412 94.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.408 133.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> -0.353 283.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.297 133.6
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.237 200.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> -0.200 94.4
BN (mp-984) <1 0 1> <1 0 0> -0.175 267.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> -0.127 94.4
Mg (mp-153) <1 0 0> <1 1 0> -0.102 283.3
GaN (mp-804) <1 1 1> <1 0 0> -0.043 267.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.038 94.4
TeO2 (mp-2125) <1 0 0> <1 1 0> -0.011 283.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 66.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 94.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.000 115.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 66.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 94.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.001 115.7
Ge (mp-32) <1 0 0> <1 0 0> 0.005 66.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.009 267.1
Si (mp-149) <1 0 0> <1 0 0> 0.011 267.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 133.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 283.3
Ge (mp-32) <1 1 0> <1 1 0> 0.012 94.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 115.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 115.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.017 66.8
GaN (mp-804) <0 0 1> <1 1 1> 0.023 115.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.028 66.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.029 267.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.039 94.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.041 283.3
Mg (mp-153) <1 1 1> <1 0 0> 0.047 267.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.057 188.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.064 94.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.067 267.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.069 188.9
CdS (mp-672) <1 1 1> <1 0 0> 0.070 267.1
Ni (mp-23) <1 1 0> <1 1 0> 0.076 188.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.084 267.1
AlN (mp-661) <1 0 1> <1 0 0> 0.084 200.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.088 267.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.105 133.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.115 267.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.161 66.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-170 289 289 0 0 0
289 -170 289 0 0 0
289 289 -170 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
-0.6 1.5 1.5 0 0 0
1.5 -0.6 1.5 0 0 0
1.5 1.5 -0.6 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
-47 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
160 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
-6.46
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Al Ni_pv O
Final Energy/Atom
-6.7133 eV
Corrected Energy
-103.9329 eV
-103.9329 eV = -93.9866 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 4.3280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608815

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)