Ce2InCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079383 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ce2InCu2

MP-ID

mp-1079383

Elements

Sites

Density

7.8277

g/cm³

Volume

221.53

Å³

Cell a

8.3801

Cell b

8.3801

Cell c

3.1545

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.95	5.9256	10.3	(1,1,0)
21.20	4.1901	3.9	(2,0,0)
23.74	3.7477	14.5	(2,1,0)
28.29	3.1545	19.6	(0,0,1)
30.16	2.9628	12.3	(2,2,0)
33.83	2.6500	75.1	(3,1,0)
35.62	2.5202	26.6	(2,0,1)
37.26	2.4134	100.0	(2,1,1)
38.74	2.3242	23.7	(3,2,0)
41.83	2.1596	2.6	(2,2,1)
43.18	2.0950	9.4	(4,0,0)
44.58	2.0325	5.3	(4,1,0)
44.66	2.0291	22.7	(3,1,1)
45.95	1.9752	3.1	(3,3,0)
48.59	1.8739	4.9	(4,2,0)
48.66	1.8712	22.4	(3,2,1)
52.43	1.7452	2.2	(4,0,1)
53.64	1.7086	3.1	(4,1,1)
54.84	1.6741	3.1	(3,3,1)
55.95	1.6435	9.8	(5,1,0)
57.18	1.6111	1.7	(4,2,1)
58.52	1.5773	10.6	(0,0,2)
62.72	1.4814	10.8	(4,4,0)
63.87	1.4575	22.3	(5,1,1)

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Energy Properties

Formation Energy/atom

0.05451

eV/atom

Energy/atom

-21.13617

eV/atom

Energy above Hull

0.3437

eV/atom

Uncorrected Energy

-4.4851

eV/atom

Volume/atom

22.15

Å³

c/a Ratio

0.3764

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3652

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.268

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.400

Related Tasks

Related computation task IDs (5)

aaadaozg aaadnnna aaadrkpr aaaeuarq aaafcdpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079383

Reference Citation

The crystal structure and related material properties of Ce2InCu2 were obtained from the Materials Project database (MP-ID: mp-1079383, 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_Ce2InCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38009300
_cell_length_b   8.38009300
_cell_length_c   3.15453900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2InCu2
_chemical_formula_sum   'Ce4 In2 Cu4'
_cell_volume   221.53052550
_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  0.12141500  0.62141500  0.00000000  1.0
  Ce  Ce1  1  0.87858500  0.37858500  0.00000000  1.0
  Ce  Ce2  1  0.62141500  0.87858500  0.00000000  1.0
  Ce  Ce3  1  0.37858500  0.12141500  0.00000000  1.0
  In  In4  1  0.50000000  0.50000000  0.00000000  1.0
  In  In5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.66893100  0.16893100  0.50000000  1.0
  Cu  Cu7  1  0.33106900  0.83106900  0.50000000  1.0
  Cu  Cu8  1  0.16893100  0.33106900  0.50000000  1.0
  Cu  Cu9  1  0.83106900  0.66893100  0.50000000  1.0

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