ReRuCl2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631417 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ReRuCl2

MP-ID

mp-631417

Elements

Sites

Density

10.2661

g/cm³

Volume

57.94

Å³

Cell a

4.3433

Cell b

4.3433

Cell c

4.3433

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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
25.11	3.5463	12.3	(1,1,1)
29.08	3.0712	47.2	(1,1,0)
41.59	2.1717	100.0	(2,1,1)
49.20	1.8520	6.6	(2,2,1)
51.54	1.7732	13.9	(2,2,2)
60.27	1.5356	16.3	(2,2,0)
66.33	1.4092	2.8	(3,2,2)
68.29	1.3735	18.3	(3,2,1)
75.88	1.2538	32.9	(3,3,2)
81.41	1.1821	2.2	(3,3,3)

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Energy Properties

Formation Energy/atom

1.03486

eV/atom

Energy/atom

-5.32004

eV/atom

Energy above Hull

1.8188

eV/atom

Uncorrected Energy

-5.0130

eV/atom

Volume/atom

14.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

146.466

GPa

G_VRH

20.711

GPa

Young's Modulus E

59.336

GPa

Poisson Ratio ν

0.432

Pugh Ratio K/G

7.072

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.006

Lame λ

132.659

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.500

Element Family

Metalloid-Nonmetal

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

4.4511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5650

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.0060

Homogeneous Poisson ν

0.4320

Debye Temperature

212.2

Sound Velocity

1,614.9

m/s

Homogeneity

0.4320

Related Tasks

Related computation task IDs (5)

aaaddksj aaadnueh aaadumic aaaetfjm aaafxeox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631417

Reference Citation

The crystal structure and related material properties of ReRuCl2 were obtained from the Materials Project database (MP-ID: mp-631417, 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_ReRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34331572
_cell_length_b   4.34331572
_cell_length_c   4.34331572
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuCl2
_chemical_formula_sum   'Re1 Ru1 Cl2'
_cell_volume   57.93609269
_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
  Ru  Ru1  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl2  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl3  1  0.75000000  0.75000000  0.75000000  1.0

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