CePu(PaB8)2

High-Entropy Materials HEA

MP-ID: mp-3296444 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CePu(PaB8)2

MP-ID

mp-3296444

Elements

Sites

Density

8.2942

g/cm³

Volume

204.04

Å³

Cell a

7.1218

Cell b

7.1218

Cell c

4.0229

α Angle

90.00

β Angle

90.00

γ Angle

89.95

Space Group

Amm2

Point Group

mm2

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
12.43	7.1218	10.4	(1,0,0)
17.60	5.0380	7.6	(1,1,0)
22.10	4.0229	98.4	(0,0,1)
25.01	3.5609	40.0	(0,2,0)
25.01	3.5609	40.0	(2,0,0)
25.43	3.5027	4.2	(1,0,1)
28.01	3.1860	51.1	(2,1,0)
28.02	3.1839	30.4	(1,-2,0)
28.02	3.1839	30.4	(2,-1,0)
28.39	3.1436	7.7	(1,1,1)
33.61	2.6664	100.0	(2,0,1)
35.64	2.5190	12.2	(2,2,0)
35.67	2.5169	9.6	(2,-2,0)
35.96	2.4976	64.3	(2,1,1)
35.97	2.4966	75.6	(2,-1,1)
40.02	2.2527	10.9	(3,1,0)
40.05	2.2516	5.4	(3,-1,0)
42.33	2.1350	17.6	(2,2,1)
42.36	2.1337	13.8	(2,-2,1)
45.07	2.0114	23.8	(0,0,2)
45.93	1.9760	2.0	(3,2,0)
45.96	1.9745	5.4	(3,-2,0)
46.19	1.9655	15.6	(3,1,1)
46.20	1.9648	3.9	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.64591

eV/atom

Energy/atom

-20.06845

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0685

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

0.5649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2861

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.800

Element Family

Metalloid-Nonmetal

Solute Fraction

0.200

Interstitial Fraction

0.800

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7083

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8892

J/mol·K

Ω Parameter

3.0857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2852

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5110

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296444

Reference Citation

The crystal structure and related material properties of CePu(PaB8)2 were obtained from the Materials Project database (MP-ID: mp-3296444, 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_CePu(PaB8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12183143
_cell_length_b   7.12183200
_cell_length_c   4.02286861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.95209497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePu(PaB8)2
_chemical_formula_sum   'Ce1 Pu1 Pa2 B16'
_cell_volume   204.04178346
_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  0.18674919  0.68674919  0.00000000  1.0
  Pu  Pu1  1  0.81262797  0.31262797  0.00000000  1.0
  Pa  Pa2  1  0.69016063  0.80971607  0.00000000  1.0
  Pa  Pa3  1  0.30971607  0.19016063  0.00000000  1.0
  B  B4  1  0.32471791  0.45874026  0.50000000  1.0
  B  B5  1  0.67801368  0.53906259  0.50000000  1.0
  B  B6  1  0.53794919  0.32146167  0.50000000  1.0
  B  B7  1  0.46481322  0.67650612  0.50000000  1.0
  B  B8  1  0.99901361  0.00113052  0.20029601  1.0
  B  B9  1  0.50113052  0.49901361  0.79970399  1.0
  B  B10  1  0.99901361  0.00113052  0.79970399  1.0
  B  B11  1  0.50113052  0.49901361  0.20029601  1.0
  B  B12  1  0.58657484  0.08657484  0.50000000  1.0
  B  B13  1  0.08893117  0.41161019  0.50000000  1.0
  B  B14  1  0.91161019  0.58893117  0.50000000  1.0
  B  B15  1  0.41207806  0.91207806  0.50000000  1.0
  B  B16  1  0.03906259  0.17801368  0.50000000  1.0
  B  B17  1  0.17650612  0.96481322  0.50000000  1.0
  B  B18  1  0.82146167  0.03794919  0.50000000  1.0
  B  B19  1  0.95874026  0.82471791  0.50000000  1.0

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