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
Non-magnetic
Formation Energy / Atom
-2.732 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
3.760 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
We have not yet calculated a detailed bandstructure for this material

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

FEFF XANES

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

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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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ga2FeO4 (mp-690544) 0.0746 0.000 3
Al2ZnO4 (mp-34210) 0.0954 0.127 3
MgAl2O4 (mp-38307) 0.0480 0.047 3
Mn(FeO2)2 (mp-33708) 0.0839 0.000 3
Al2NiO4 (mp-699362) 0.0148 0.000 3
LiNbCoO4 (mp-772384) 0.1896 0.024 4
LiNbNiO4 (mp-779181) 0.1684 0.008 4
LiVSnO4 (mp-773600) 0.2223 0.079 4
LiNbVO4 (mp-761817) 0.2192 0.037 4
Li2Ni3WO8 (mp-773467) 0.2300 0.060 4
Fe3O4 (mp-715491) 0.1740 0.020 2
Fe3O4 (mp-542433) 0.1913 0.055 2
Fe3O4 (mp-567124) 0.1430 0.058 2
Fe3O4 (mp-650112) 0.1649 0.041 2
Fe3O4 (mp-31770) 0.1635 0.043 2
Li4Cr3Ni3(TeO8)2 (mp-761407) 0.3056 0.003 5
Li4Fe3Ni3(TeO8)2 (mp-773382) 0.2878 0.009 5
Li4Fe3Co3(TeO8)2 (mp-849468) 0.3001 0.008 5
TaTi9Al3Zn23O48 (mp-686614) 0.3086 0.054 5
TaTi9Al3Zn23O48 (mp-695545) 0.3090 0.053 5
Li3MnFeCo(PO4)3 (mp-764931) 0.6646 0.015 6
Li3MnFeCo(PO4)3 (mp-764809) 0.6518 0.030 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6617 0.015 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6599 0.062 6
Li3MnFeCo(PO4)3 (mp-764870) 0.6654 0.012 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Al Ni_pv O
Final Energy/Atom
-6.7384 eV
Corrected Energy
-104.2844 eV
-104.2844 eV = -94.3380 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)