Ce3(AlI)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-636773 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ce3(AlI)2

MP-ID

mp-636773

Elements

Sites

Density

5.6838

g/cm³

Volume

425.44

Å³

Cell a

9.9771

Cell b

9.9771

Cell c

12.1497

α Angle

59.18

β Angle

59.18

γ Angle

24.40

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.65	8.3043	2.1	(1,1,0)
14.68	6.0345	7.0	(1,1,2)
16.83	5.2671	2.0	(1,1,-1)
17.14	5.1731	5.8	(0,0,2)
18.38	4.8259	2.7	(2,2,1)
19.15	4.6345	1.8	(2,2,2)
21.75	4.0871	4.6	(1,0,0)
22.13	4.0172	2.2	(1,1,3)
22.33	3.9807	5.5	(1,0,1)
23.34	3.8108	2.3	(2,2,3)
24.43	3.6440	5.8	(1,0,-1)
25.17	3.5376	2.1	(2,1,1)
25.98	3.4294	4.5	(1,0,2)
26.57	3.3545	45.7	(2,1,0)
26.69	3.3403	3.1	(2,1,2)
27.44	3.2503	22.3	(3,3,2)
28.68	3.1123	7.2	(3,3,1)
28.90	3.0897	45.4	(3,3,3)
29.55	3.0229	100.0	(1,0,-2)
30.33	2.9468	8.2	(1,1,4)
30.72	2.9108	29.3	(2,1,3)
31.72	2.8212	3.6	(1,0,3)
31.72	2.8205	3.7	(3,2,1)
32.73	2.7365	2.8	(3,3,4)

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Energy Properties

Formation Energy/atom

-0.79120

eV/atom

Energy/atom

-4.84120

eV/atom

Energy above Hull

0.0617

eV/atom

Uncorrected Energy

-4.7329

eV/atom

Volume/atom

30.39

Å³

c/a Ratio

1.2178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7330

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.4024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.461%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6402

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.389

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.429

Related Tasks

Related computation task IDs (4)

aaadnnun aaadrkdq aaadzioa aaafcfom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636773

Reference Citation

The crystal structure and related material properties of Ce3(AlI)2 were obtained from the Materials Project database (MP-ID: mp-636773, 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_Ce3(AlI)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97708332
_cell_length_b   9.97708332
_cell_length_c   12.14969780
_cell_angle_alpha   59.17530316
_cell_angle_beta   59.17530316
_cell_angle_gamma   24.39944651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3(AlI)2
_chemical_formula_sum   'Ce6 Al4 I4'
_cell_volume   425.44170076
_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  0.17195200  0.17195200  0.60233000  1.0
  Ce  Ce1  1  0.46538200  0.46538200  0.69093800  1.0
  Ce  Ce2  1  0.24509400  0.24509400  0.19485800  1.0
  Ce  Ce3  1  0.75490600  0.75490600  0.80514200  1.0
  Ce  Ce4  1  0.53461800  0.53461800  0.30906200  1.0
  Ce  Ce5  1  0.82804800  0.82804800  0.39767000  1.0
  Al  Al6  1  0.92619900  0.92619900  0.53251900  1.0
  Al  Al7  1  0.07380100  0.07380100  0.46748100  1.0
  Al  Al8  1  0.65957200  0.65957200  0.41563900  1.0
  Al  Al9  1  0.34042800  0.34042800  0.58436100  1.0
  I  I10  1  0.85854000  0.85854000  0.93990600  1.0
  I  I11  1  0.57640700  0.57640700  0.82907700  1.0
  I  I12  1  0.14146000  0.14146000  0.06009400  1.0
  I  I13  1  0.42359300  0.42359300  0.17092300  1.0

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