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
NM
Formation Energy / Atom
-0.378 eV

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

Energy Above Hull / Atom
0.053 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
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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.

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pm2InAg (mp-982615) 0.0000 0.000 3
Pm2InHg (mp-982613) 0.0000 0.000 3
La2CuRu (mp-862331) 0.0000 0.056 3
Pm2CuRu (mp-863671) 0.0000 0.000 3
TmTaOs2 (mp-865270) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Al (mp-973149) 0.0000 0.076 2
NdAu3 (mp-975073) 0.0000 0.042 2
Mo3H (mp-975814) 0.0000 0.863 2
LaCd3 (mp-862559) 0.0000 0.001 2
VFe3 (mp-866134) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

A novel in situ technique has been used to fabricate an Al2O3-reinforced Ni3Al matrix composite. The composite was prepared by first incorporating a low volume fraction of continuous Al2O3 fibers in a [...]
Intermetallic matrix composites of Ni3Al- and NiAl-matrix reinforced with continuous Al2O3 fibres were investigated by means of TEM, EDS and HRTEM with regard to interfacial reactions during diffusion [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition AlNi3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv
Final Energy/Atom
-5.6487 eV
Corrected Energy
-22.5947 eV
-22.5947 eV = -22.5947 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608800
Submitted by
User remarks:
  • Aluminium nickel (1/3)

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)