Re2AuSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631573 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Re2AuSe

MP-ID

mp-631573

Elements

Sites

Density

16.2426

g/cm³

Volume

66.28

Å³

Cell a

4.5426

Cell b

4.5426

Cell c

4.5426

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 11)

2θ	d (Å)	I	hkl
23.99	3.7090	6.3	(1,1,1)
27.77	3.2121	4.2	(1,1,0)
39.68	2.2713	100.0	(2,1,1)
46.91	1.9370	3.4	(2,2,1)
49.13	1.8545	1.3	(2,2,2)
57.37	1.6061	17.2	(2,2,0)
63.08	1.4738	1.4	(3,2,2)
64.91	1.4365	1.7	(3,2,1)
72.01	1.3113	35.2	(3,3,2)
77.15	1.2363	1.1	(3,3,3)
85.51	1.1357	11.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.86994

eV/atom

Energy/atom

-41.55950

eV/atom

Energy above Hull

1.0436

eV/atom

Uncorrected Energy

-7.0209

eV/atom

Volume/atom

16.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

209.201

GPa

G_VRH

-7.963

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.519

Pugh Ratio K/G

-26.272

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.579

Lame λ

214.510

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 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

29.7516

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3225

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.636

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

Re-rich Multi-Component

Matrix Element

Re · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-7.5790

Homogeneous Poisson ν

0.5190

Homogeneity

0.5190

Related Tasks

Related computation task IDs (5)

aaadcpnc aaadnubc aaadwpsv aaaetioy aaafjdit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631573

Reference Citation

The crystal structure and related material properties of Re2AuSe were obtained from the Materials Project database (MP-ID: mp-631573, 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_Re2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54259114
_cell_length_b   4.54259114
_cell_length_c   4.54259114
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2AuSe
_chemical_formula_sum   'Re2 Au1 Se1'
_cell_volume   66.28205290
_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  0.00000000  0.00000000  0.00000000  1.0
  Re  Re1  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au2  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se3  1  0.75000000  0.75000000  0.75000000  1.0

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