UBRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069774 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

UBRh3

MP-ID

mp-1069774

Elements

Sites

Density

12.1983

g/cm³

Volume

75.90

Å³

Cell a

4.2340

Cell b

4.2340

Cell c

4.2340

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
20.98	4.2340	12.2	(1,0,0)
29.84	2.9939	14.9	(1,1,0)
36.77	2.4445	100.0	(1,1,1)
42.71	2.1170	52.1	(2,0,0)
48.05	1.8935	6.8	(2,1,0)
52.98	1.7285	6.4	(2,1,1)
62.00	1.4969	34.6	(2,2,0)
66.22	1.4113	3.6	(2,2,1)
70.31	1.3389	3.0	(3,1,0)
74.30	1.2766	39.0	(3,1,1)
78.21	1.2222	11.9	(2,2,2)
82.07	1.1743	1.8	(3,2,0)
85.89	1.1316	3.9	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.58556

eV/atom

Energy/atom

-32.52498

eV/atom

Energy above Hull

0.0552

eV/atom

Uncorrected Energy

-8.5562

eV/atom

Volume/atom

15.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0506

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.4603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3486

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.721

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.497

Family

Interstitial Alloy

Matrix Element

Rh · 0.600

Related Tasks

Related computation task IDs (5)

aaaciwua aaadeatj aaadsvkk aaaeutec aaafsqfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069774

Reference Citation

The crystal structure and related material properties of UBRh3 were obtained from the Materials Project database (MP-ID: mp-1069774, 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_UBRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23395300
_cell_length_b   4.23395300
_cell_length_c   4.23395300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UBRh3
_chemical_formula_sum   'U1 B1 Rh3'
_cell_volume   75.89935726
_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  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.00000000  0.50000000  1.0

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