material

AlNi

ID:

mp-1487

DOI:

10.17188/1190944


Tags: Nickel aluminide (1/1) Aluminium nickel (1/1) Nickel aluminide (1/1) - beta

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
Unknown
Formation Energy / Atom
-0.659 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
5.92 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
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%)

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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 16.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 23.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 66.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.002 94.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.006 266.6
Ge (mp-32) <1 0 0> <1 0 0> 0.008 33.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.009 233.3
Ge (mp-32) <1 1 0> <1 1 0> 0.009 47.1
Ge (mp-32) <1 1 1> <1 1 1> 0.009 57.7
Mg (mp-153) <1 1 1> <1 0 0> 0.010 241.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.010 94.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.011 70.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 129.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.013 101.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.017 175.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 57.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.026 57.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.027 94.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.040 259.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.040 33.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.041 129.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.045 47.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.046 57.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.056 266.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.059 150.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.068 108.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.072 230.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.073 33.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.076 150.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.081 47.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.084 57.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.087 259.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.091 175.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.092 230.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.092 47.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.095 133.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.095 106.0
GaN (mp-804) <1 0 0> <1 1 0> 0.100 200.3
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.105 212.1
C (mp-66) <1 1 1> <1 0 0> 0.108 175.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.111 241.6
SiC (mp-11714) <1 1 1> <1 1 1> 0.112 331.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.130 291.6
CdS (mp-672) <1 1 1> <1 0 0> 0.131 208.3
GaN (mp-804) <1 1 0> <1 1 0> 0.132 259.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.134 129.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.134 43.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.135 101.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.135 150.0
C (mp-48) <1 0 0> <1 0 0> 0.138 191.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 138 138 0 0 0
138 208 138 0 0 0
138 138 208 0 0 0
0 0 0 117 0 0
0 0 0 0 117 0
0 0 0 0 0 117
Compliance Tensor Sij (10-12Pa-1)
10.3 -4.1 -4.1 0 0 0
-4.1 10.3 -4.1 0 0 0
-4.1 -4.1 10.3 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
84 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-5.4212 eV
Corrected Energy
-10.8424 eV
-10.8424 eV = -10.8424 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608802
  • 604356
  • 608805
  • 602150
  • 150607
  • 608785
  • 58037
  • 151396
  • 151386

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)