Th7ReOsRu

High-Entropy Materials HEA

MP-ID: mp-3292220 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th7ReOsRu

MP-ID

mp-3292220

Elements

Sites

Density

12.6988

g/cm³

Volume

549.67

Å³

Cell a

10.0192

Cell b

9.9260

Cell c

6.3625

α Angle

90.00

β Angle

89.86

γ Angle

119.69

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.16	8.7036	5.0	(1,0,0)
13.92	6.3625	2.6	(0,0,1)
17.24	5.1436	1.4	(1,0,1)
17.29	5.1293	1.7	(1,0,-1)
17.31	5.1232	8.9	(0,1,1)
17.33	5.1161	8.8	(1,-1,-1)
17.71	5.0093	9.6	(2,-1,0)
17.87	4.9630	1.2	(1,-2,0)
20.60	4.3113	2.6	(2,-2,0)
22.72	3.9133	1.4	(1,-2,1)
24.93	3.5715	1.4	(0,2,1)
24.97	3.5667	3.0	(2,-2,-1)
27.14	3.2852	12.4	(3,-1,0)
27.25	3.2721	17.4	(3,-2,0)
27.44	3.2505	14.3	(2,-3,0)
28.05	3.1813	10.5	(0,0,2)
29.88	2.9907	28.1	(1,0,2)
29.92	2.9860	57.4	(0,1,2)
29.93	2.9851	22.4	(1,0,-2)
29.95	2.9832	56.7	(1,-1,-2)
30.59	2.9223	54.9	(3,-1,1)
30.66	2.9158	50.7	(3,-1,-1)
30.70	2.9124	49.3	(1,2,1)
30.75	2.9072	64.0	(3,-2,-1)

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Energy Properties

Formation Energy/atom

-0.29448

eV/atom

Energy/atom

-64.80920

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-64.8092

eV/atom

Volume/atom

27.48

Å³

c/a Ratio

0.6350

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.700

Element Family

Actinide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9404

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8189

J/mol·K

Ω Parameter

18.8950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.293%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3747

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292220

Reference Citation

The crystal structure and related material properties of Th7ReOsRu were obtained from the Materials Project database (MP-ID: mp-3292220, 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_Th7ReOsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01919751
_cell_length_b   9.92597259
_cell_length_c   6.36252738
_cell_angle_alpha   89.99999909
_cell_angle_beta   89.85506525
_cell_angle_gamma   119.69268030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7ReOsRu
_chemical_formula_sum   'Th14 Re2 Os2 Ru2'
_cell_volume   549.66876127
_cell_formula_units_Z   2
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
  Th  Th0  1  0.45593539  0.53433134  0.30179302  1.0
  Th  Th1  1  0.07821749  0.53910875  0.30102939  1.0
  Th  Th2  1  0.92358082  0.46179091  0.80174961  1.0
  Th  Th3  1  0.25444437  0.12722169  0.50573306  1.0
  Th  Th4  1  0.54331347  0.07772918  0.80172764  1.0
  Th  Th5  1  0.74580777  0.87290339  0.00822059  1.0
  Th  Th6  1  0.66817344  0.33408622  0.28133666  1.0
  Th  Th7  1  0.12616193  0.87571435  0.00433766  1.0
  Th  Th8  1  0.45593539  0.92160405  0.30179302  1.0
  Th  Th9  1  0.54331347  0.46558429  0.80172764  1.0
  Th  Th10  1  0.87437757  0.12440994  0.50488867  1.0
  Th  Th11  1  0.12616193  0.25044658  0.00433766  1.0
  Th  Th12  1  0.87437757  0.74996864  0.50488867  1.0
  Th  Th13  1  0.33199403  0.66599751  0.78182588  1.0
  Re  Re14  1  0.62392779  0.81196240  0.54967150  1.0
  Re  Re15  1  0.37463661  0.18731981  0.04712978  1.0
  Os  Os16  1  0.81826461  0.62842226  0.04804936  1.0
  Os  Os17  1  0.81826461  0.18984235  0.04804936  1.0
  Ru  Ru18  1  0.18155636  0.37135353  0.54285342  1.0
  Ru  Ru19  1  0.18155636  0.81020182  0.54285342  1.0

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