CeInCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077348 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeInCu

MP-ID

mp-1077348

Elements

Sites

Density

8.0728

g/cm³

Volume

131.02

Å³

Cell a

4.7408

Cell b

4.7408

Cell c

6.7345

α Angle

90.00

β Angle

90.00

γ Angle

120.05

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
21.64	4.1066	4.3	(1,-1,0,0)
21.66	4.1038	8.4	(1,0,-1,0)
25.40	3.5063	2.3	(1,-1,0,1)
25.40	3.5060	2.3	(1,-1,0,-1)
25.42	3.5045	4.6	(1,0,-1,1)
25.42	3.5043	4.5	(1,0,-1,-1)
26.47	3.3673	2.8	(0,0,0,2)
34.44	2.6039	33.3	(1,-1,0,2)
34.45	2.6037	33.1	(1,-1,0,-2)
34.45	2.6032	66.5	(1,0,-1,2)
34.45	2.6031	66.9	(1,0,-1,-2)
37.96	2.3704	100.0	(2,-1,-1,0)
37.99	2.3688	49.9	(1,1,-2,0)
44.14	2.0519	1.4	(2,0,-2,0)
46.87	1.9384	1.1	(2,-1,-1,2)
46.87	1.9382	1.1	(2,-1,-1,-2)
46.90	1.9374	1.0	(1,1,-2,2)
52.17	1.7531	10.1	(2,-2,0,2)
52.18	1.7530	10.1	(2,-2,0,-2)
52.20	1.7522	20.0	(2,0,-2,2)
52.21	1.7522	19.9	(2,0,-2,-2)
54.50	1.6836	17.1	(0,0,0,4)
66.31	1.4095	9.5	(3,-2,-1,2)
66.32	1.4094	9.4	(3,-2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.29365

eV/atom

Energy/atom

-21.71565

eV/atom

Energy above Hull

0.1101

eV/atom

Uncorrected Energy

-4.5054

eV/atom

Volume/atom

21.84

Å³

c/a Ratio

1.4205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4193

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3429

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.602

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.356

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (6)

aaaditfy aaadmkum aaadsmfc aaaeuoyf aaaezzjb aaafijlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077348

Reference Citation

The crystal structure and related material properties of CeInCu were obtained from the Materials Project database (MP-ID: mp-1077348, 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_CeInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74078156
_cell_length_b   4.74078156
_cell_length_c   6.73449384
_cell_angle_alpha   90.00373691
_cell_angle_beta   89.99626309
_cell_angle_gamma   120.04514747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeInCu
_chemical_formula_sum   'Ce2 In2 Cu2'
_cell_volume   131.02003881
_cell_formula_units_Z   2
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  0.50000000  1.0
  Ce  Ce1  1  -0.00000000  0.00000000  0.00000000  1.0
  In  In2  1  0.66631407  0.33368593  0.25029048  1.0
  In  In3  1  0.33368593  0.66631407  0.74970952  1.0
  Cu  Cu4  1  0.66667922  0.33332078  0.74995051  1.0
  Cu  Cu5  1  0.33332078  0.66667922  0.25004949  1.0

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