material

Al2NiO4

ID:

mp-37614

DOI:

10.17188/1207385


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
Unknown
Formation Energy / Atom
-2.733 eV

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

Energy Above Hull / Atom
0.000 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
4.40 g/cm3

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

Decomposes To
Stable
Band Gap
3.476 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 1 0> 0.021 329.0
Ge (mp-32) <1 1 1> <0 1 0> 0.022 230.3
Cu (mp-30) <1 0 0> <1 1 0> 0.027 65.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.038 46.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.039 263.2
Al (mp-134) <1 1 0> <0 1 0> 0.039 46.1
GaAs (mp-2534) <1 1 1> <0 1 0> 0.043 230.3
NaCl (mp-22862) <1 1 0> <0 1 0> 0.053 46.1
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.062 57.3
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.063 57.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.067 230.3
TePb (mp-19717) <1 1 0> <0 1 0> 0.069 184.2
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.069 184.2
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.070 230.3
Al (mp-134) <1 1 1> <0 1 1> 0.070 56.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.073 230.3
CdS (mp-672) <1 1 1> <0 0 1> 0.078 262.8
GaSe (mp-1943) <0 0 1> <0 1 1> 0.080 113.1
Ni (mp-23) <1 1 0> <0 1 0> 0.083 138.2
Cu (mp-30) <1 1 1> <0 0 1> 0.085 361.3
Ni (mp-23) <1 1 1> <0 1 1> 0.085 169.7
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.087 339.4
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.089 197.4
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.089 56.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.089 322.4
AlN (mp-661) <1 0 1> <0 0 1> 0.093 197.1
C (mp-48) <0 0 1> <0 1 1> 0.096 169.7
AlN (mp-661) <1 0 0> <1 1 1> 0.097 220.6
ZnO (mp-2133) <0 0 1> <0 1 1> 0.100 56.6
Mg (mp-153) <0 0 1> <0 1 1> 0.122 113.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.123 92.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.128 361.3
Ni (mp-23) <1 0 0> <0 1 0> 0.138 322.4
CdS (mp-672) <1 0 1> <0 1 0> 0.139 230.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.147 131.6
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.147 138.2
CdTe (mp-406) <1 1 0> <0 1 0> 0.148 184.2
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.148 65.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.148 131.6
BN (mp-984) <0 0 1> <1 0 0> 0.157 328.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.157 46.1
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.160 220.6
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.164 276.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.171 32.8
InSb (mp-20012) <1 1 0> <0 1 0> 0.172 184.2
C (mp-66) <1 0 0> <0 1 0> 0.176 322.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.178 131.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.180 131.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.185 361.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.190 32.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
373 145 91 0 0 0
145 326 156 0 0 0
91 156 349 0 0 0
0 0 0 127 0 0
0 0 0 0 78 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
3.3 -1.3 -0.3 0 0 0
-1.3 4.4 -1.6 0 0 0
-0.3 -1.6 3.7 0 0 0
0 0 0 7.9 0 0
0 0 0 0 12.8 0
0 0 0 0 0 7.2
Shear Modulus GV
112 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Al Ni_pv O
Final Energy/Atom
-6.7387 eV
Corrected Energy
-104.2878 eV
-104.2878 eV = -94.3415 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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User remarks:
  • ordering of disordered crystal

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)