USbRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095127 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

USbRu

MP-ID

mp-1095127

Elements

Sites

Density

12.1282

g/cm³

Volume

189.30

Å³

Cell a

4.0130

Cell b

7.3794

Cell c

7.3807

α Angle

119.99

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.85	6.3922	2.3	(0,0,0,1)
13.86	6.3911	2.3	(0,1,-1,-1)
13.86	6.3911	2.3	(0,1,-1,0)
22.15	4.0130	10.6	(1,0,-1,0)
24.12	3.6903	6.2	(0,1,-1,-2)
24.12	3.6903	6.2	(0,1,-1,1)
24.12	3.6897	6.1	(0,2,-2,-1)
26.22	3.3988	2.1	(1,0,-1,1)
26.22	3.3986	2.1	(1,1,-2,-1)
26.22	3.3986	2.1	(1,1,-2,0)
27.92	3.1961	18.7	(0,0,0,2)
27.92	3.1956	18.8	(0,2,-2,-2)
27.92	3.1955	18.8	(0,2,-2,0)
32.97	2.7164	93.7	(1,1,-2,-2)
32.97	2.7164	93.7	(1,1,-2,1)
32.98	2.7161	93.4	(1,2,-3,-1)
35.92	2.5001	99.8	(1,0,-1,2)
35.92	2.4998	100.0	(1,2,-3,-2)
35.92	2.4998	100.0	(1,2,-3,0)
37.22	2.4160	23.6	(0,1,-1,-3)
37.22	2.4160	23.6	(0,1,-1,2)
37.22	2.4158	23.5	(0,2,-2,-3)
37.22	2.4158	23.4	(0,2,-2,1)
37.22	2.4155	23.5	(0,3,-3,-2)

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Energy Properties

Formation Energy/atom

-0.52014

eV/atom

Energy/atom

-44.21110

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.2111

eV/atom

Volume/atom

21.03

Å³

c/a Ratio

1.8392

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7441

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.035630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.8739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3565

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.988

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadneos aaadsxyy aaaemazc aaaeublg aaafxdhc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095127

Reference Citation

The crystal structure and related material properties of USbRu were obtained from the Materials Project database (MP-ID: mp-1095127, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_USbRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01301610
_cell_length_b   7.37937509
_cell_length_c   7.38068434
_cell_angle_alpha   119.99471546
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   USbRu
_chemical_formula_sum   'U3 Sb3 Ru3'
_cell_volume   189.29575506
_cell_formula_units_Z   3
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  0.50000000  0.57784709  0.00000402  1.0
  U  U1  1  0.50000000  0.42211507  0.42196157  1.0
  U  U2  1  0.50000000  0.00017008  0.57806281  1.0
  Sb  Sb3  1  0.00000000  0.25471788  -0.00000740  1.0
  Sb  Sb4  1  -0.00000000  0.74517033  0.74518969  1.0
  Sb  Sb5  1  -0.00000000  -0.00005266  0.25479898  1.0
  Ru  Ru6  1  -0.00000000  0.33328523  0.66660534  1.0
  Ru  Ru7  1  -0.00000000  0.66665189  0.33338692  1.0
  Ru  Ru8  1  0.50000000  -0.00000592  -0.00000092  1.0

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