U2B(Os2Ru)2

High-Entropy Materials HEA

MP-ID: mp-3248839 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

U2B(Os2Ru)2

MP-ID

mp-3248839

Elements

Sites

Density

17.7609

g/cm³

Volume

135.56

Å³

Cell a

5.7680

Cell b

5.7653

Cell c

5.7653

α Angle

60.02

β Angle

59.98

γ Angle

59.98

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
18.85	4.7078	4.0	(0,0,1)
18.85	4.7078	4.0	(0,1,0)
21.81	4.0750	5.6	(0,1,1)
31.01	2.8840	2.9	(2,1,1)
31.01	2.8837	2.9	(0,1,-1)
31.02	2.8827	1.5	(1,2,1)
36.54	2.4592	2.4	(2,1,2)
36.56	2.4577	1.7	(0,2,1)
38.23	2.3541	100.0	(2,0,0)
38.23	2.3539	50.0	(0,0,2)
38.23	2.3539	50.0	(0,2,0)
44.43	2.0392	33.6	(2,0,2)
44.43	2.0392	33.6	(2,2,0)
44.46	2.0375	33.4	(0,2,2)
48.68	1.8706	1.3	(2,2,3)
50.02	1.8236	2.3	(2,1,3)
55.20	1.6641	1.2	(2,-1,-1)
64.64	1.4420	11.1	(4,2,2)
64.64	1.4418	11.1	(0,2,-2)
64.67	1.4413	11.1	(2,2,4)
64.67	1.4413	22.2	(2,0,-2)
64.67	1.4413	11.1	(2,4,2)
77.65	1.2296	13.1	(4,2,4)
77.65	1.2296	6.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.39472

eV/atom

Energy/atom

-48.17476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.1748

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

0.9995

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

Os · 0.444

Element Family

5d-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

8.3930

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.177%

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

-3.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248839

Reference Citation

The crystal structure and related material properties of U2B(Os2Ru)2 were obtained from the Materials Project database (MP-ID: mp-3248839, 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(Os2Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76795456
_cell_length_b   5.76531039
_cell_length_c   5.76531184
_cell_angle_alpha   60.02349230
_cell_angle_beta   59.98483117
_cell_angle_gamma   59.98483669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2B(Os2Ru)2
_chemical_formula_sum   'U2 B1 Os4 Ru2'
_cell_volume   135.55943413
_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  0.25006938  0.24898216  0.25087908  1.0
  U  U1  1  0.74993062  0.74912092  0.75101784  1.0
  B  B2  1  0.49999900  0.50329521  0.49670279  1.0
  Os  Os3  1  0.75645346  0.24309831  0.24399376  1.0
  Os  Os4  1  0.75603749  0.24343898  0.75656002  1.0
  Os  Os5  1  0.24396151  0.24343898  0.75656002  1.0
  Os  Os6  1  0.24354554  0.75600524  0.75690069  1.0
  Ru  Ru7  1  0.24281560  0.75630860  0.24369040  1.0
  Ru  Ru8  1  0.75718340  0.75630860  0.24369040  1.0

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