Al2CrFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096119 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Al2CrFe

MP-ID

mp-1096119

Elements

Sites

Density

0.3700

g/cm³

Volume

726.08

Å³

Cell a

10.1139

Cell b

10.1139

Cell c

10.1139

α Angle

120.52

β Angle

120.45

γ Angle

89.16

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.74	8.2342	100.0	(1,0,-1)
12.29	7.2039	37.1	(1,1,-1)
17.66	5.0223	1.9	(1,-1,1)
17.68	5.0172	16.0	(1,-1,-1)
20.50	4.3320	22.2	(2,1,-2)
20.72	4.2877	5.2	(1,-2,1)
21.57	4.1199	2.4	(0,2,-2)
21.58	4.1171	19.5	(2,0,-2)
24.72	3.6019	6.9	(2,2,-2)
25.09	3.5495	1.7	(2,-2,0)
27.19	3.2803	2.7	(0,3,-2)
27.37	3.2582	10.6	(2,-1,-2)
28.02	3.1840	2.5	(3,-1,-1)
30.55	2.9260	7.8	(3,1,-3)
32.32	2.7696	6.7	(3,2,-3)
32.62	2.7447	6.5	(3,0,-3)
32.76	2.7333	1.6	(3,-2,-1)
35.51	2.5282	1.3	(4,0,-2)
35.76	2.5111	2.5	(2,-2,2)
35.79	2.5086	2.5	(2,-2,-2)
37.07	2.4253	1.2	(2,3,-4)
37.34	2.4085	1.1	(4,-1,-2)
37.44	2.4019	8.6	(2,-3,2)
37.45	2.4013	2.2	(3,3,-3)

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Energy Properties

Formation Energy/atom

2.47111

eV/atom

Energy/atom

-3.93244

eV/atom

Energy above Hull

2.7214

eV/atom

Uncorrected Energy

-3.9324

eV/atom

Volume/atom

181.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1283

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

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

1.1776

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0904

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

Al-based Alloy

Matrix Element

Al · 0.500

Related Tasks

Related computation task IDs (1)

aaaeggky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096119

Reference Citation

The crystal structure and related material properties of Al2CrFe were obtained from the Materials Project database (MP-ID: mp-1096119, 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_Al2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.11391853
_cell_length_b   10.11391853
_cell_length_c   10.11391853
_cell_angle_alpha   120.51965627
_cell_angle_beta   120.45335727
_cell_angle_gamma   89.15940075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CrFe
_chemical_formula_sum   'Al2 Cr1 Fe1'
_cell_volume   726.08437253
_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  0.26147900  0.00000000  0.26147900  1.0
  Al  Al1  1  0.73852100  0.00000000  0.73852100  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0

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