BeFeRh2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867840 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BeFeRh2

MP-ID

mp-867840

Elements

Sites

Density

9.2914

g/cm³

Volume

48.37

Å³

Cell a

4.0898

Cell b

4.0898

Cell c

4.0898

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 10)

2θ	d (Å)	I	hkl
26.70	3.3393	9.9	(1,1,1)
30.92	2.8920	38.2	(1,1,0)
44.30	2.0449	100.0	(2,1,1)
52.47	1.7439	4.2	(2,2,1)
55.00	1.6697	10.1	(2,2,2)
64.44	1.4460	15.7	(2,2,0)
71.04	1.3269	1.5	(3,2,2)
73.18	1.2933	12.9	(3,2,1)
81.53	1.1806	31.7	(3,3,2)
87.67	1.1131	1.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.32620

eV/atom

Energy/atom

-7.06072

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1908

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1952

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.086730

μB/Å³

Elastic Properties

K_VRH

206.038

GPa

G_VRH

87.815

GPa

Young's Modulus E

230.673

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.346

Vickers Hardness Est.

7.108

GPa

Ductility

Brittle

Anisotropy

0.125

Lame λ

147.495

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

0.5895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3042

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.760

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

0.1250

Homogeneous Poisson ν

0.3130

Debye Temperature

446.0

Sound Velocity

3,439.8

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (5)

aaadnpao aaadwlzy aaaemebq aaaetrby aaafxbtj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867840

Reference Citation

The crystal structure and related material properties of BeFeRh2 were obtained from the Materials Project database (MP-ID: mp-867840, 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_BeFeRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08984232
_cell_length_b   4.08984232
_cell_length_c   4.08984232
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeRh2
_chemical_formula_sum   'Be1 Fe1 Rh2'
_cell_volume   48.37318647
_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
  Be  Be0  1  0.25000100  0.25000100  0.25000100  1.0
  Fe  Fe1  1  0.75000100  0.75000100  0.75000100  1.0
  Rh  Rh2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

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