CePu2(B2C)3

High-Entropy Materials HEA

MP-ID: mp-3295675 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CePu2(B2C)3

MP-ID

mp-3295675

Elements

Sites

Density

8.7492

g/cm³

Volume

138.36

Å³

Cell a

5.2938

Cell b

5.2938

Cell c

5.2938

α Angle

76.94

β Angle

76.94

γ Angle

76.94

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
17.50	5.0684	1.1	(1,0,0)
22.40	3.9683	11.7	(1,1,0)
22.40	3.9683	5.9	(1,0,1)
24.16	3.6830	30.2	(1,1,1)
27.08	3.2932	100.0	(1,0,-1)
35.42	2.5342	3.2	(0,2,0)
35.42	2.5342	1.6	(2,0,0)
36.13	2.4861	2.2	(1,2,1)
36.13	2.4861	1.1	(2,1,1)
36.60	2.4549	33.5	(1,2,0)
36.60	2.4549	50.2	(2,1,0)
36.60	2.4549	16.7	(2,0,1)
43.94	2.0606	5.1	(2,2,1)
43.94	2.0606	2.6	(2,1,2)
45.15	2.0084	1.2	(1,2,-1)
45.15	2.0084	4.9	(2,1,-1)
45.15	2.0084	1.2	(2,-1,1)
45.73	1.9842	1.4	(2,2,0)
47.84	1.9013	8.7	(1,1,-2)
47.84	1.9013	17.3	(2,-1,-1)
49.50	1.8415	5.6	(2,2,2)
52.38	1.7468	3.4	(1,3,1)
52.38	1.7468	1.7	(3,1,1)
53.95	1.6995	1.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.54571

eV/atom

Energy/atom

-23.66848

eV/atom

Energy above Hull

0.0194

eV/atom

Uncorrected Energy

-23.6685

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.4147

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.7965

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.253%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4755

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295675

Reference Citation

The crystal structure and related material properties of CePu2(B2C)3 were obtained from the Materials Project database (MP-ID: mp-3295675, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CePu2(B2C)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29381946
_cell_length_b   5.29382114
_cell_length_c   5.29382113
_cell_angle_alpha   76.93542911
_cell_angle_beta   76.93543517
_cell_angle_gamma   76.93541656
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePu2(B2C)3
_chemical_formula_sum   'Ce1 Pu2 B6 C3'
_cell_volume   138.36271402
_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
  Ce  Ce0  1  0.00000000  0.00000000  0.00000000  1.0
  Pu  Pu1  1  0.68842841  0.68842841  0.68842841  1.0
  Pu  Pu2  1  0.31157159  0.31157159  0.31157159  1.0
  B  B3  1  0.50000000  0.77334371  0.22665629  1.0
  B  B4  1  0.22665629  0.50000000  0.77334371  1.0
  B  B5  1  0.77334371  0.22665629  0.50000000  1.0
  B  B6  1  0.50000000  0.22665629  0.77334371  1.0
  B  B7  1  0.22665629  0.77334371  0.50000000  1.0
  B  B8  1  0.77334371  0.50000000  0.22665629  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0
  C  C10  1  0.00000000  0.50000000  0.00000000  1.0
  C  C11  1  0.50000000  0.00000000  0.00000000  1.0

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