ThB2OsRu

High-Entropy Materials HEA

MP-ID: mp-3246509 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

ThB2OsRu

MP-ID

mp-3246509

Elements

Sites

Density

12.0207

g/cm³

Volume

150.56

Å³

Cell a

6.7852

Cell b

6.0279

Cell c

5.5989

α Angle

71.30

β Angle

57.30

γ Angle

51.41

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
18.84	4.7099	10.3	(1,0,0)
19.59	4.5305	9.4	(1,0,1)
26.43	3.3726	38.3	(2,1,1)
27.11	3.2897	4.4	(0,1,1)
31.43	2.8459	100.0	(2,1,0)
31.43	2.8459	100.0	(2,2,1)
32.48	2.7566	31.6	(1,0,-1)
33.67	2.6619	95.8	(1,1,2)
33.67	2.6619	95.8	(1,-1,0)
33.84	2.6489	4.0	(2,1,2)
39.79	2.2652	63.2	(2,0,2)
40.91	2.2059	1.4	(3,2,1)
40.91	2.2059	1.4	(1,2,-1)
42.49	2.1276	48.4	(3,1,1)
42.49	2.1276	48.4	(0,2,-1)
43.39	2.0857	1.1	(0,1,2)
45.27	2.0033	2.1	(2,1,-1)
48.17	1.8890	30.8	(3,2,0)
50.69	1.8011	26.9	(2,0,-1)
50.69	1.8011	26.9	(2,3,2)
52.27	1.7501	10.6	(3,2,3)
52.27	1.7501	3.5	(1,-2,1)
55.90	1.6448	25.2	(0,2,2)
56.56	1.6272	10.7	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.62588

eV/atom

Energy/atom

-33.94143

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.9414

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

0.8252

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

3.8655

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3357

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246509

Reference Citation

The crystal structure and related material properties of ThB2OsRu were obtained from the Materials Project database (MP-ID: mp-3246509, 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_ThB2OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78518319
_cell_length_b   6.02789009
_cell_length_c   5.59886548
_cell_angle_alpha   71.29722199
_cell_angle_beta   57.29659402
_cell_angle_gamma   51.40617586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThB2OsRu
_chemical_formula_sum   'Th2 B4 Os2 Ru2'
_cell_volume   150.56123652
_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  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31865503  0.68134497  0.31865503  1.0
  B  B3  1  0.68134497  0.31865503  0.68134497  1.0
  B  B4  1  0.56527677  0.93472323  0.56527677  1.0
  B  B5  1  0.93472323  0.56527677  0.93472323  1.0
  Os  Os6  1  0.63770465  0.63770465  0.36229535  1.0
  Os  Os7  1  0.36229535  0.36229535  0.63770465  1.0
  Ru  Ru8  1  0.61283692  0.61283692  0.88716308  1.0
  Ru  Ru9  1  0.88716308  0.88716308  0.61283692  1.0

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