U2B(OsRu2)2

High-Entropy Materials HEA

MP-ID: mp-3248829 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

U2B(OsRu2)2

MP-ID

mp-3248829

Elements

Sites

Density

15.7248

g/cm³

Volume

134.28

Å³

Cell a

5.7481

Cell b

5.7478

Cell c

5.7481

α Angle

60.00

β Angle

59.99

γ Angle

60.00

Space Group

Imm2

Point Group

mm2

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
18.91	4.6930	10.1	(1,0,0)
21.87	4.0642	7.2	(1,1,0)
21.87	4.0642	7.2	(0,1,1)
31.12	2.8740	15.1	(2,1,1)
36.66	2.4511	2.1	(2,0,1)
36.67	2.4509	4.2	(2,2,1)
38.36	2.3466	100.0	(2,2,2)
38.36	2.3465	100.0	(2,0,0)
44.58	2.0324	33.6	(2,0,2)
44.59	2.0321	33.5	(2,2,0)
44.59	2.0321	33.5	(0,2,2)
48.83	1.8649	1.6	(3,2,2)
48.84	1.8647	1.1	(2,0,-1)
50.19	1.8178	3.8	(3,1,2)
50.19	1.8176	1.9	(2,3,1)
50.20	1.8175	1.9	(2,1,-1)
55.37	1.6593	2.4	(2,3,3)
55.37	1.6592	2.4	(1,1,-2)
64.89	1.4370	44.1	(4,2,2)
64.89	1.4370	11.0	(2,4,2)
64.90	1.4369	11.0	(2,0,-2)
69.37	1.3548	1.3	(0,1,-3)
73.71	1.2854	1.6	(4,1,3)
77.96	1.2256	12.9	(4,2,4)

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Energy Properties

Formation Energy/atom

-0.43659

eV/atom

Energy/atom

-42.09204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.0920

eV/atom

Volume/atom

14.92

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

7.5757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3351

smaller = more stable mixing

VEC

7.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248829

Reference Citation

The crystal structure and related material properties of U2B(OsRu2)2 were obtained from the Materials Project database (MP-ID: mp-3248829, 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_U2B(OsRu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74806964
_cell_length_b   5.74783315
_cell_length_c   5.74806957
_cell_angle_alpha   60.00135962
_cell_angle_beta   59.99240001
_cell_angle_gamma   60.00135486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2B(OsRu2)2
_chemical_formula_sum   'U2 B1 Os2 Ru4'
_cell_volume   134.28179856
_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
  U  U0  1  0.24883886  0.25012459  0.25091296  1.0
  U  U1  1  0.74908704  0.74987541  0.75116114  1.0
  B  B2  1  0.50313217  0.49999900  0.49686583  1.0
  Os  Os3  1  0.24378028  0.24399594  0.75621872  1.0
  Os  Os4  1  0.24378028  0.75600306  0.75621872  1.0
  Ru  Ru5  1  0.24318000  0.75634263  0.24413374  1.0
  Ru  Ru6  1  0.75616606  0.75678519  0.24383294  1.0
  Ru  Ru7  1  0.75616606  0.24321381  0.24383294  1.0
  Ru  Ru8  1  0.75586526  0.24365637  0.75681900  1.0

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