material

AlFe2Ni

ID:

mp-31186

DOI:

10.17188/1205491

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Aluminum iron nickel (1/2/1)

Material Details

Final Magnetic Moment
4.502 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
-0.095 eV

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

Energy Above Hull / Atom
0.234 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
6.94 g/cm3

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

Decomposes To
AlNi + Fe
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

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]
GaN (mp-804) <1 1 0> <1 0 0> -0.713 263.2
MgF2 (mp-1249) <1 0 1> <1 0 0> -0.404 131.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.376 131.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.320 197.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.307 131.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.297 197.4
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.257 230.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.225 164.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> -0.195 139.6
YAlO3 (mp-3792) <1 1 0> <1 1 0> -0.150 279.2
GaN (mp-804) <0 0 1> <1 0 0> -0.145 164.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.137 230.3
AlN (mp-661) <1 1 0> <1 0 0> -0.118 296.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.115 93.1
CdS (mp-672) <0 0 1> <1 0 0> -0.103 329.1
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.099 139.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.054 46.5
SiC (mp-11714) <0 0 1> <1 1 0> -0.041 232.7
SiC (mp-7631) <0 0 1> <1 1 0> -0.039 232.7
C (mp-48) <0 0 1> <1 1 0> -0.037 186.1
WSe2 (mp-1821) <1 1 0> <1 0 0> -0.035 263.2
TiO2 (mp-390) <1 0 0> <1 0 0> -0.034 329.1
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.023 230.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.023 230.3
LiF (mp-1138) <1 1 1> <1 0 0> -0.019 230.3
Ga2O3 (mp-886) <0 1 0> <1 1 0> -0.017 139.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> -0.014 46.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.002 186.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.002 228.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.002 279.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 46.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.003 57.0
Ni (mp-23) <1 1 0> <1 1 0> 0.005 139.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.005 186.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.005 228.0
AlN (mp-661) <1 0 1> <1 0 0> 0.010 197.4
AlN (mp-661) <0 0 1> <1 1 1> 0.010 228.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.011 32.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.011 228.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.014 46.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.015 164.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.016 57.0
Cu (mp-30) <1 0 0> <1 0 0> 0.019 65.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.027 263.2
Al (mp-134) <1 0 0> <1 0 0> 0.034 32.9
CdS (mp-672) <1 1 1> <1 0 0> 0.037 263.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.038 164.5
Ge (mp-32) <1 0 0> <1 0 0> 0.040 32.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.042 131.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 189 189 0 0 0
189 67 189 0 0 0
189 189 67 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
-4.7 3.5 3.5 0 0 0
3.5 -4.7 3.5 0 0 0
3.5 3.5 -4.7 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
37 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
-1476 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
-720 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
-5.12
Poisson's Ratio
-3.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Fe_pv Ni_pv
Final Energy/Atom
-6.7070 eV
Corrected Energy
-26.8281 eV
-26.8281 eV = -26.8281 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57808

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)