material

AlNi3

ID:

mp-2593

DOI:

10.17188/1201079


Tags: Aluminum nickel (1/3) Aluminium nickel(1/3) Aluminium nickel (1/3) Nickel aluminide (3/1) - alpha'

Material Details

Final Magnetic Moment
0.762 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
-0.433 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
7.48 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]
BN (mp-984) <1 0 1> <1 1 0> 0.003 161.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.003 107.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.004 114.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.005 161.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.005 197.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.005 76.0
BN (mp-984) <0 0 1> <1 1 1> 0.008 21.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.009 65.8
GaN (mp-804) <1 1 0> <1 1 0> 0.015 322.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.017 266.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.020 114.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.021 21.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.023 63.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.025 53.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.025 65.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.026 76.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 63.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.028 164.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.028 190.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.032 285.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.035 53.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.036 65.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.037 87.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.047 21.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.048 340.3
InP (mp-20351) <1 0 0> <1 0 0> 0.051 316.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.054 215.3
C (mp-66) <1 0 0> <1 0 0> 0.054 12.7
C (mp-66) <1 1 0> <1 1 0> 0.060 17.9
C (mp-66) <1 1 1> <1 1 1> 0.062 21.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.064 143.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.071 53.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.073 161.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.088 88.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.093 63.3
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.094 153.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.095 286.6
GaAs (mp-2534) <1 1 1> <1 1 0> 0.096 286.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.100 87.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.102 215.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.105 153.6
Si (mp-149) <1 1 1> <1 1 1> 0.113 153.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.116 286.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.120 71.6
Ge (mp-32) <1 1 1> <1 1 0> 0.121 286.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.124 87.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.129 63.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.129 228.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.129 114.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.139 228.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
239 150 150 0 0 0
150 239 150 0 0 0
150 150 239 0 0 0
0 0 0 129 0 0
0 0 0 0 129 0
0 0 0 0 0 129
Compliance Tensor Sij (10-12Pa-1)
8.1 -3.1 -3.1 0 0 0
-3.1 8.1 -3.1 0 0 0
-3.1 -3.1 8.1 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
95 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-5.7024 eV
Corrected Energy
-22.8095 eV
-22.8095 eV = -22.8095 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608811
  • 107862
  • 608790
  • 58039
  • 608781
  • 608782
  • 608813
  • 608814
  • 58038
  • 105529
  • 151385
  • 604410
  • 608797
  • 608799

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)