material

AlCrNi2

ID:

mp-10885

DOI:

10.17188/1187426

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

Tags: Aluminium chromium nickel (1/1/2)

Material Details

Final Magnetic Moment
3.297 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
-0.263 eV

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

Energy Above Hull / Atom
0.127 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
6.73 g/cm3

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

Decomposes To
Al3Ni5 + AlNi3 + Cr
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]
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.004 234.5
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.001 301.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 58.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.000 167.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 58.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.003 232.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.005 94.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.006 268.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 67.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.009 94.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.010 268.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.010 167.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.012 33.5
Si (mp-149) <1 0 0> <1 0 0> 0.012 268.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.014 47.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.016 335.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.024 142.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.031 234.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.032 134.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.033 94.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.034 167.5
C (mp-48) <0 0 1> <1 0 0> 0.034 335.0
C (mp-66) <1 0 0> <1 0 0> 0.041 167.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.044 189.5
Ge (mp-32) <1 0 0> <1 0 0> 0.044 33.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.046 167.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.048 301.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.051 284.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.052 174.0
Ge (mp-32) <1 1 0> <1 1 0> 0.052 47.4
Ge (mp-32) <1 1 1> <1 1 1> 0.055 58.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.055 167.5
BN (mp-984) <1 1 1> <1 1 0> 0.056 236.8
AlN (mp-661) <0 0 1> <1 1 0> 0.062 236.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.076 134.0
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.094 142.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.095 268.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.099 142.1
Al (mp-134) <1 1 1> <1 0 0> 0.101 167.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.101 33.5
AlN (mp-661) <1 1 0> <1 0 0> 0.119 301.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.120 47.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.121 301.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.121 134.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.126 58.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.129 234.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.136 94.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.137 301.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.140 301.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.148 33.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 162 162 0 0 0
162 162 162 0 0 0
162 162 162 0 0 0
0 0 0 120 0 0
0 0 0 0 120 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
-723.1 362.6 362.6 0 0 0
362.6 -723.1 362.6 0 0 0
362.6 362.6 -723.1 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 8.3
Shear Modulus GV
72 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
-315.38
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv Ni_pv
Final Energy/Atom
-6.4984 eV
Corrected Energy
-25.9935 eV
-25.9935 eV = -25.9935 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57662

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)