ReRuBr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631435 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ReRuBr

MP-ID

mp-631435

Elements

Sites

Density

10.8054

g/cm³

Volume

56.43

Å³

Cell a

4.3053

Cell b

4.3053

Cell c

4.3053

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
25.34	3.5153	39.1	(1,1,1)
29.34	3.0443	25.4	(1,1,0)
41.97	2.1526	100.0	(2,1,1)
49.66	1.8358	19.3	(2,2,1)
52.03	1.7576	7.0	(2,2,2)
60.86	1.5222	16.6	(2,2,0)
67.00	1.3968	7.9	(3,2,2)
68.98	1.3615	9.2	(3,2,1)
76.68	1.2428	33.9	(3,3,2)
82.28	1.1718	6.0	(3,3,3)

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Energy Properties

Formation Energy/atom

1.15555

eV/atom

Energy/atom

-6.63094

eV/atom

Energy above Hull

1.5149

eV/atom

Uncorrected Energy

-6.4529

eV/atom

Volume/atom

18.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0240

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.4848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4461

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.532

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.190

Family

Re-rich Multi-Component

Matrix Element

Re · 0.333

Related Tasks

Related computation task IDs (5)

aaadhpsg aaadnrph aaadwpjf aaaetujx aaafiswi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631435

Reference Citation

The crystal structure and related material properties of ReRuBr were obtained from the Materials Project database (MP-ID: mp-631435, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ReRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30528328
_cell_length_b   4.30528328
_cell_length_c   4.30528328
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuBr
_chemical_formula_sum   'Re1 Ru1 Br1'
_cell_volume   56.42742066
_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
  Re  Re0  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br2  1  0.00000000  0.00000000  0.00000000  1.0

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