CePmCu4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251437 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CePmCu4

MP-ID

mp-3251437

Elements

Sites

Density

7.6885

g/cm³

Volume

116.48

Å³

Cell a

5.6307

Cell b

5.6307

Cell c

5.6307

α Angle

135.09

β Angle

98.86

γ Angle

97.92

Space Group

Immm

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
23.99	3.7092	30.5	(0,0,1)
24.31	3.6619	13.4	(1,-1,1)
34.24	2.6185	98.6	(1,1,0)
34.24	2.6185	98.6	(1,1,-2)
34.47	2.6017	100.0	(2,0,0)
42.01	2.1508	49.4	(1,-1,-1)
42.58	2.1232	47.4	(1,-1,2)
42.58	2.1232	47.4	(2,-2,1)
49.12	1.8546	4.2	(0,0,2)
49.30	1.8486	30.6	(2,2,-2)
49.80	1.8310	2.4	(2,-2,2)
55.43	1.6577	25.0	(1,1,1)
55.43	1.6577	25.0	(3,-1,-1)
55.54	1.6545	3.3	(2,2,-1)
55.54	1.6545	1.6	(2,2,-3)
55.54	1.6545	1.6	(3,1,-2)
55.70	1.6502	3.0	(3,1,-1)
56.05	1.6408	22.6	(3,-1,1)
66.44	1.4072	2.0	(1,-1,-2)
66.72	1.4019	11.9	(1,3,-1)
66.72	1.4019	11.9	(3,1,-3)
67.14	1.3942	2.1	(1,-1,3)
67.14	1.3942	23.2	(3,1,0)
67.14	1.3942	23.2	(1,3,-4)

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Energy Properties

Formation Energy/atom

-0.17206

eV/atom

Energy/atom

-17.46680

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4668

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.9680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3654

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (1)

aaahczvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251437

Reference Citation

The crystal structure and related material properties of CePmCu4 were obtained from the Materials Project database (MP-ID: mp-3251437, 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_CePmCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63068480
_cell_length_b   5.63068593
_cell_length_c   5.63068494
_cell_angle_alpha   135.08695913
_cell_angle_beta   98.86388488
_cell_angle_gamma   97.91668737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePmCu4
_chemical_formula_sum   'Ce1 Pm1 Cu4'
_cell_volume   116.47707776
_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
  Pm  Pm1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.58165719  0.24984732  0.33181086  1.0
  Cu  Cu3  1  0.08196454  0.75015368  0.33181186  1.0
  Cu  Cu4  1  0.91803646  0.24984732  0.66819014  1.0
  Cu  Cu5  1  0.41834281  0.75015368  0.66818914  1.0

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