Pu5Re2BC6

高熵材料 HEA

MP-ID: mp-3295416 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Pu5Re2BC6

MP-ID

mp-3295416

Elements

Sites

Density

13.8515

g/cm³

Volume

200.84

Å³

Cell a

8.4382

Cell b

8.4382

Cell c

3.4153

α Angle

90.00

β Angle

90.00

γ Angle

124.32

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
11.86	7.4616	4.2	(1,-1,0,0)
12.70	6.9690	3.8	(1,0,-1,0)
21.12	4.2066	7.1	(2,-1,-1,0)
23.85	3.7308	12.4	(2,-2,0,0)
26.09	3.4153	4.6	(0,0,0,1)
29.12	3.0668	41.6	(1,0,-1,1)
32.07	2.7912	35.0	(3,-2,-1,0)
33.06	2.7092	69.7	(3,-1,-2,0)
33.81	2.6514	6.4	(2,-1,-1,1)
34.67	2.5873	42.6	(2,1,-3,0)
34.76	2.5808	78.3	(1,1,-2,1)
35.64	2.5191	100.0	(2,-2,0,1)
36.11	2.4872	1.5	(3,-3,0,0)
38.76	2.3230	14.0	(3,0,-3,0)
41.80	2.1612	7.4	(3,-2,-1,1)
42.60	2.1225	3.6	(3,-1,-2,1)
43.90	2.0623	3.7	(2,1,-3,1)
44.00	2.0579	4.0	(4,-3,-1,0)
46.07	1.9703	6.7	(2,2,-4,0)
47.33	1.9208	17.4	(3,0,-3,1)
48.82	1.8654	12.5	(4,-4,0,0)
50.99	1.7909	1.9	(4,-2,-2,1)
52.53	1.7422	1.9	(4,0,-4,0)
53.67	1.7077	37.9	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.39561

eV/atom

Energy/atom

-43.51223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.5122

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

0.4047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.4878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

1.3095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5615

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.964

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295416

Reference Citation

The crystal structure and related material properties of Pu5Re2BC6 were obtained from the Materials Project database (MP-ID: mp-3295416, 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_Pu5Re2BC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43819316
_cell_length_b   8.43819301
_cell_length_c   3.41527622
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.32195388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu5Re2BC6
_chemical_formula_sum   'Pu5 Re2 B1 C6'
_cell_volume   200.83662507
_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  0.00000000  1.0
  Pu  Pu1  1  0.06509151  0.31973322  0.50000000  1.0
  Pu  Pu2  1  0.93490849  0.68026678  0.50000000  1.0
  Pu  Pu3  1  0.68026678  0.93490849  0.50000000  1.0
  Pu  Pu4  1  0.31973322  0.06509151  0.50000000  1.0
  Re  Re5  1  0.71356147  0.28643853  0.00000000  1.0
  Re  Re6  1  0.28643853  0.71356147  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.62856918  0.37143082  0.50000000  1.0
  C  C9  1  0.37143082  0.62856918  0.50000000  1.0
  C  C10  1  0.18649789  0.18649789  0.00000000  1.0
  C  C11  1  0.81350211  0.81350211  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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