AlFeRh2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-861953 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlFeRh2

MP-ID

mp-861953

Elements

Sites

Density

8.9918

g/cm³

Volume

53.30

Å³

Cell a

4.2243

Cell b

4.2243

Cell c

4.2243

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

Yes

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 24)

2θ	d (Å)	I	hkl
25.83	3.4492	7.0	(1,0,0)
25.83	3.4491	2.3	(1,1,1)
29.91	2.9871	47.8	(1,0,1)
29.91	2.9870	23.9	(1,1,0)
42.81	2.1122	50.0	(1,-1,0)
42.81	2.1122	50.0	(0,1,-1)
42.81	2.1122	50.0	(1,0,-1)
42.81	2.1122	50.0	(1,1,2)
42.81	2.1122	100.0	(2,1,1)
53.11	1.7246	14.5	(2,0,0)
53.11	1.7246	4.8	(2,2,2)
62.15	1.4935	15.9	(2,0,2)
62.15	1.4935	15.9	(0,2,2)
62.15	1.4935	15.9	(2,2,0)
70.49	1.3359	2.1	(2,-1,1)
70.49	1.3359	4.1	(1,-1,2)
70.49	1.3359	2.1	(1,-1,-2)
70.49	1.3359	4.1	(2,1,-1)
70.49	1.3359	2.1	(2,1,3)
70.49	1.3359	2.1	(1,2,3)
70.49	1.3359	2.1	(3,1,2)
70.49	1.3358	2.1	(1,3,2)
70.49	1.3358	4.1	(3,2,1)
78.42	1.2195	7.9	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.59592

eV/atom

Energy/atom

-7.33198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0793

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5393

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.085160

μB/Å³

Elastic Properties

K_VRH

193.542

GPa

G_VRH

40.729

GPa

Young's Modulus E

114.178

GPa

Poisson Ratio ν

0.402

Pugh Ratio K/G

4.752

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

17.266

Lame λ

166.389

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-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

0.9037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2906

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.261

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

17.2660

Homogeneous Poisson ν

0.4020

Debye Temperature

302.5

Sound Velocity

2,409.8

m/s

Homogeneity

0.4020

Related Tasks

Related computation task IDs (5)

aaachswh aaadupxd aaaemloe aaaetsth aaafbqvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861953

Reference Citation

The crystal structure and related material properties of AlFeRh2 were obtained from the Materials Project database (MP-ID: mp-861953, 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_AlFeRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22431007
_cell_length_b   4.22430975
_cell_length_c   4.22431184
_cell_angle_alpha   60.00030366
_cell_angle_beta   60.00029563
_cell_angle_gamma   60.00033450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeRh2
_chemical_formula_sum   'Al1 Fe1 Rh2'
_cell_volume   53.30348223
_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  0.24999926  0.24999917  0.24999916  1.0
  Fe  Fe1  1  0.74999948  0.75000065  0.75000065  1.0
  Rh  Rh2  1  -0.00000012  -0.00000066  -0.00000074  1.0
  Rh  Rh3  1  0.50000138  0.50000085  0.50000092  1.0

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