AlCrNi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10885 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlCrNi2

MP-ID

mp-10885

Elements

Sites

Density

6.7282

g/cm³

Volume

48.46

Å³

Cell a

4.0924

Cell b

4.0924

Cell c

4.0924

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
26.68	3.3414	4.5	(1,1,1)
30.90	2.8938	7.6	(1,1,0)
44.27	2.0462	100.0	(2,1,1)
52.44	1.7450	1.7	(2,2,1)
54.96	1.6707	2.0	(2,2,2)
64.39	1.4469	15.0	(2,2,0)
73.13	1.2941	2.3	(3,2,1)
81.47	1.1814	29.2	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.25892

eV/atom

Energy/atom

-11.70114

eV/atom

Energy above Hull

0.1293

eV/atom

Uncorrected Energy

-6.5019

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066260

μB/Å³

Elastic Properties

K_VRH

160.697

GPa

G_VRH

41.844

GPa

Young's Modulus E

115.506

GPa

Poisson Ratio ν

0.380

Pugh Ratio K/G

3.840

Vickers Hardness Est.

0.681

GPa

Ductility

Brittle

Anisotropy

42.766

Lame λ

132.801

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.029%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1386

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

42.7660

Homogeneous Poisson ν

0.3800

Debye Temperature

364.9

Sound Velocity

2,815.4

m/s

Homogeneity

0.3800

Related Tasks

Related computation task IDs (5)

aaadmmjs aaadsnsr aaaeuneb aaafaiau aaafiehj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10885

Reference Citation

The crystal structure and related material properties of AlCrNi2 were obtained from the Materials Project database (MP-ID: mp-10885, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_AlCrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09238332
_cell_length_b   4.09238332
_cell_length_c   4.09238332
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrNi2
_chemical_formula_sum   'Al1 Cr1 Ni2'
_cell_volume   48.46340468
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.75000000  0.75000000  0.75000000  1.0

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