ReW2Br

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631424 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ReW2Br

MP-ID

mp-631424

Elements

Sites

Density

15.8495

g/cm³

Volume

66.40

Å³

Cell a

4.5453

Cell b

4.5453

Cell c

4.5453

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
23.98	3.7112	5.9	(1,1,1)
27.76	3.2140	3.3	(1,1,0)
39.66	2.2727	100.0	(2,1,1)
46.88	1.9381	3.2	(2,2,1)
57.33	1.6070	17.2	(2,2,0)
63.04	1.4747	1.4	(3,1,1)
64.87	1.4374	1.3	(3,2,1)
71.96	1.3121	35.1	(3,3,2)
77.10	1.2371	1.0	(3,3,3)
85.44	1.1363	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

1.13845

eV/atom

Energy/atom

-8.86188

eV/atom

Energy above Hull

1.4568

eV/atom

Uncorrected Energy

-8.7284

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

209.674

GPa

G_VRH

41.412

GPa

Young's Modulus E

116.562

GPa

Poisson Ratio ν

0.407

Pugh Ratio K/G

5.063

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.455

Lame λ

182.066

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-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

48.0395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.650%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3764

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4550

Homogeneous Poisson ν

0.4070

Debye Temperature

223.5

Sound Velocity

1,831.7

m/s

Homogeneity

0.4070

Related Tasks

Related computation task IDs (5)

aaaddtom aaadnyor aaadwlmo aaaetfuf aaafcxdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631424

Reference Citation

The crystal structure and related material properties of ReW2Br were obtained from the Materials Project database (MP-ID: mp-631424, 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_ReW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54532057
_cell_length_b   4.54532057
_cell_length_c   4.54532057
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReW2Br
_chemical_formula_sum   'Re1 W2 Br1'
_cell_volume   66.40160213
_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  0.75000000  0.75000000  0.75000000  1.0
  W  W1  1  0.00000000  0.00000000  0.00000000  1.0
  W  W2  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.50000000  1.0

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