PuB2Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024968 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

PuB2Rh3

MP-ID

mp-1024968

Elements

Sites

Density

12.0367

g/cm³

Volume

79.23

Å³

Cell a

2.8963

Cell b

5.6202

Cell c

5.6207

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

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
18.23	4.8676	24.7	(0,0,0,1)
18.23	4.8675	24.7	(0,1,-1,-1)
18.23	4.8672	24.7	(0,1,-1,0)
30.87	2.8963	2.6	(1,0,-1,0)
31.84	2.8104	10.4	(0,1,-1,-2)
31.84	2.8102	10.4	(0,1,-1,1)
31.85	2.8101	10.4	(0,2,-2,-1)
36.09	2.4890	39.7	(1,0,-1,-1)
36.09	2.4890	39.7	(1,0,-1,1)
36.09	2.4890	39.7	(1,-1,0,1)
36.09	2.4890	39.7	(1,1,-2,-1)
36.09	2.4890	39.7	(1,-1,0,0)
36.09	2.4889	39.7	(1,1,-2,0)
36.93	2.4338	100.0	(0,0,0,2)
36.93	2.4338	100.0	(0,2,-2,-2)
36.94	2.4336	100.0	(0,2,-2,0)
44.94	2.0169	24.6	(1,1,-2,-2)
44.94	2.0169	24.6	(1,-1,0,2)
44.94	2.0169	24.6	(1,-1,0,-1)
44.95	2.0168	24.6	(1,1,-2,1)
44.95	2.0168	24.6	(1,-2,1,1)
44.95	2.0168	24.6	(1,2,-3,-1)
48.88	1.8633	1.1	(1,0,-1,-2)
48.88	1.8633	1.1	(1,0,-1,2)

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Energy Properties

Formation Energy/atom

-0.50319

eV/atom

Energy/atom

-8.86813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6257

eV/atom

Volume/atom

13.21

Å³

c/a Ratio

1.9407

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4502

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.068790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3536

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadmlai aaadsbsf aaaemgnv aaaeqvtt aaafjisb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024968

Reference Citation

The crystal structure and related material properties of PuB2Rh3 were obtained from the Materials Project database (MP-ID: mp-1024968, 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_PuB2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89626730
_cell_length_b   5.62021782
_cell_length_c   5.62072083
_cell_angle_alpha   120.00114986
_cell_angle_beta   90.00030813
_cell_angle_gamma   90.00036141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuB2Rh3
_chemical_formula_sum   'Pu1 B2 Rh3'
_cell_volume   79.23360254
_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
  Pu  Pu0  1  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.49999998  0.83315694  0.16659422  1.0
  B  B2  1  0.50000002  0.16684306  0.83340578  1.0
  Rh  Rh3  1  0.00000000  0.50000000  0.00000000  1.0
  Rh  Rh4  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.00000000  1.0

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