Be2ReCl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631496 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Be2ReCl

MP-ID

mp-631496

Elements

Sites

Density

7.9896

g/cm³

Volume

49.82

Å³

Cell a

4.1301

Cell b

4.1301

Cell c

4.1301

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
26.43	3.3722	100.0	(1,0,0)
30.61	2.9204	34.7	(1,1,0)
43.84	2.0651	63.8	(2,1,1)
51.92	1.7611	48.4	(2,2,1)
54.42	1.6861	10.0	(2,0,0)
63.73	1.4602	10.4	(2,2,0)
70.24	1.3400	19.7	(3,1,1)
72.35	1.3061	13.1	(3,2,1)
80.57	1.1923	21.7	(3,3,2)
86.60	1.1241	15.5	(3,3,1)

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Energy Properties

Formation Energy/atom

0.96006

eV/atom

Energy/atom

-4.48381

eV/atom

Energy above Hull

1.8659

eV/atom

Uncorrected Energy

-4.3303

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

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

0.8536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6549

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.090

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Related Tasks

Related computation task IDs (5)

aaadnoxe aaadwndf aaadxytu aaaetrgf aaafxbqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631496

Reference Citation

The crystal structure and related material properties of Be2ReCl were obtained from the Materials Project database (MP-ID: mp-631496, 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_Be2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13009191
_cell_length_b   4.13009191
_cell_length_c   4.13009191
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2ReCl
_chemical_formula_sum   'Be2 Re1 Cl1'
_cell_volume   49.81546093
_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
  Be  Be1  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re2  1  0.75000000  0.75000000  0.75000000  1.0
  Cl  Cl3  1  0.50000000  0.50000000  0.50000000  1.0

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