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PuB2Rh3

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
PuB2Rh3
MP-ID
mp-1024968
Elements
3
Sites
6
Density
12.0367
g/cm³
Volume
79.23
ų
Cell a
2.8963
Å
Cell b
5.6202
Å
Cell c
5.6207
Å
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.9407

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.4502
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.068790
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.491
Family
Interstitial Alloy
Matrix Element
Rh · 0.500

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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