BeCrFe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093722 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

BeCrFe2

MP-ID

mp-1093722

Elements

Sites

Density

0.4734

g/cm³

Volume

605.83

Å³

Cell a

9.4834

Cell b

9.4834

Cell c

9.4834

α Angle

120.34

β Angle

119.03

γ Angle

90.55

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
11.34	7.8056	100.0	(1,0,0)
11.49	7.7039	2.2	(0,1,0)
13.14	6.7366	1.7	(0,0,1)
13.27	6.6735	35.2	(1,1,-1)
18.44	4.8114	16.4	(1,-1,1)
18.72	4.7410	1.6	(1,1,0)
18.81	4.7171	1.2	(1,-1,-1)
21.78	4.0809	1.1	(1,0,1)
22.01	4.0383	21.2	(2,1,-1)
22.02	4.0371	3.4	(0,1,1)
22.79	3.9028	19.5	(2,0,0)
23.09	3.8520	1.5	(0,2,0)
26.46	3.3683	1.1	(0,0,2)
26.72	3.3367	6.4	(2,2,-2)
28.62	3.1188	10.7	(2,-1,1)
29.11	3.0677	1.7	(1,2,0)
29.18	3.0609	3.3	(1,-2,-1)
29.71	3.0070	1.6	(1,1,1)
29.89	2.9891	3.1	(1,-1,-2)
32.66	2.7419	7.5	(3,1,-1)
32.83	2.7280	4.8	(0,2,1)
34.47	2.6019	6.4	(3,0,0)
34.47	2.6016	1.1	(1,0,2)
34.74	2.5826	4.1	(0,1,2)

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Energy Properties

Formation Energy/atom

3.17234

eV/atom

Energy/atom

-4.41079

eV/atom

Energy above Hull

3.2821

eV/atom

Uncorrected Energy

-4.4108

eV/atom

Volume/atom

151.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

2.0986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1121

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (1)

aaaediet

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093722

Reference Citation

The crystal structure and related material properties of BeCrFe2 were obtained from the Materials Project database (MP-ID: mp-1093722, 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_BeCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48339659
_cell_length_b   9.48339659
_cell_length_c   9.48339659
_cell_angle_alpha   120.34327890
_cell_angle_beta   119.02576830
_cell_angle_gamma   90.55104619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrFe2
_chemical_formula_sum   'Be1 Cr1 Fe2'
_cell_volume   605.82897747
_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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.22494400  0.22494400  1.0
  Fe  Fe3  1  0.00000000  0.77505600  0.77505600  1.0

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