material

AlNi3

ID:

mp-672232

DOI:

10.17188/1281790


Tags: Aluminium nickel (1/3)

Material Details

Final Magnetic Moment
-0.000 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
-0.371 eV

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

Energy Above Hull / Atom
0.061 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
7.45 g/cm3

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

Decomposes To
AlNi3
Band Gap
0.176 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.131 96.0
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.130 128.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.112 32.0
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.075 96.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.075 96.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.074 320.1
BN (mp-984) <0 0 1> <1 0 0> -0.069 192.0
CdS (mp-672) <0 0 1> <1 0 0> -0.053 320.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.048 224.1
WS2 (mp-224) <0 0 1> <1 0 0> -0.038 160.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.038 160.0
GaN (mp-804) <0 0 1> <1 0 0> -0.034 160.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.024 160.0
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.015 32.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.010 160.0
ZnO (mp-2133) <1 0 0> <1 0 0> -0.002 192.0
Ni (mp-23) <1 0 0> <1 0 0> 0.000 160.0
BN (mp-984) <1 0 1> <1 1 0> 0.000 181.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 32.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 288.1
C (mp-66) <1 0 0> <1 0 0> 0.002 64.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.003 224.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.005 224.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.008 90.5
Au (mp-81) <1 1 0> <1 1 0> 0.009 271.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.009 224.1
CdS (mp-672) <1 0 0> <1 1 0> 0.010 316.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.011 64.0
Mg (mp-153) <0 0 1> <1 0 0> 0.015 160.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.020 288.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.021 221.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.021 96.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.021 135.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.023 316.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.026 166.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.038 160.0
C (mp-48) <0 0 1> <1 0 0> 0.043 256.1
Al (mp-134) <1 1 1> <1 0 0> 0.044 224.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.048 64.0
Ag (mp-124) <1 1 0> <1 1 0> 0.055 271.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.070 221.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.071 221.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.076 288.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.079 221.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.079 181.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.084 221.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.091 32.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.093 316.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.101 166.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.109 64.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 190 190 0 0 0
190 161 190 0 0 0
190 190 161 0 0 0
0 0 0 135 0 0
0 0 0 0 135 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
-22.5 12.2 12.2 0 0 0
12.2 -22.5 12.2 0 0 0
12.2 12.2 -22.5 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
75 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
-43 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
-13.78
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-5.6411 eV
Corrected Energy
-22.5643 eV
-22.5643 eV = -22.5643 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608800

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)