PuCo(BRu)2

High-Entropy Materials HEA

MP-ID: mp-3246850 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PuCo(BRu)2

MP-ID

mp-3246850

Elements

Sites

Density

11.8460

g/cm³

Volume

73.83

Å³

Cell a

5.5418

Cell b

5.3024

Cell c

2.9470

α Angle

90.00

β Angle

90.00

γ Angle

121.51

Space Group

Cmmm

Point Group

mmm

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
18.78	4.7249	45.6	(1,-1,0)
18.78	4.7248	45.6	(1,0,0)
19.64	4.5207	9.7	(0,1,0)
32.31	2.7709	5.5	(2,-1,0)
33.86	2.6477	15.4	(1,-2,0)
33.86	2.6476	15.4	(1,1,0)
35.91	2.5005	62.1	(1,-1,1)
35.91	2.5005	62.1	(1,0,1)
36.39	2.4688	100.0	(0,1,1)
38.09	2.3625	78.7	(2,-2,0)
38.09	2.3624	78.6	(2,0,0)
39.88	2.2604	68.2	(0,2,0)
44.90	2.0187	62.4	(2,-1,1)
46.09	1.9695	36.1	(1,-2,1)
46.09	1.9695	36.1	(1,1,1)
50.42	1.8099	4.1	(3,-2,0)
50.42	1.8099	4.1	(3,-1,0)
53.29	1.7191	3.7	(1,-3,0)
53.29	1.7191	3.7	(1,2,0)
58.61	1.5750	3.4	(3,-3,0)
58.61	1.5750	3.4	(3,0,0)
59.98	1.5423	14.3	(3,-2,1)
59.98	1.5422	14.3	(3,-1,1)
61.60	1.5057	22.0	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.46933

eV/atom

Energy/atom

-27.99139

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9914

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

0.5318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1891

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.056740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.2671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3147

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246850

Reference Citation

The crystal structure and related material properties of PuCo(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3246850, 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_PuCo(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54180166
_cell_length_b   5.30239907
_cell_length_c   2.94697436
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.50636415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuCo(BRu)2
_chemical_formula_sum   'Pu1 Co1 B2 Ru2'
_cell_volume   73.83052699
_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  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.00000000  0.50000000  1.0
  B  B2  1  0.34111954  0.68221915  0.00000000  1.0
  B  B3  1  0.65888046  0.31778085  0.00000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.50000000  0.50000000  1.0

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