CeAlZnSi

High-Entropy Materials HEA

MP-ID: mp-3249752 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeAlZnSi

MP-ID

mp-3249752

Elements

Sites

Density

5.5290

g/cm³

Volume

156.53

Å³

Cell a

9.2151

Cell b

9.2151

Cell c

4.1256

α Angle

90.00

β Angle

90.00

γ Angle

153.46

Space Group

Cmcm

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
9.86	8.9690	1.8	(1,-1,0)
19.80	4.4845	25.8	(2,-2,0)
21.58	4.1173	11.8	(1,0,0)
23.74	3.7481	12.3	(1,-1,1)
29.42	3.0362	39.7	(2,-2,1)
29.89	2.9897	5.0	(3,-3,0)
30.68	2.9143	59.6	(1,0,1)
32.73	2.7361	61.4	(3,-2,0)
33.85	2.6481	100.0	(2,-1,1)
37.14	2.4209	11.7	(3,-3,1)
39.52	2.2802	5.3	(3,-2,1)
41.19	2.1918	9.1	(4,-3,0)
42.75	2.1151	29.0	(1,1,0)
43.89	2.0628	26.9	(0,0,2)
46.07	1.9701	33.4	(4,-4,1)
47.53	1.9130	5.5	(3,-1,0)
48.58	1.8740	5.2	(2,-2,2)
49.42	1.8443	2.9	(1,0,2)
49.48	1.8420	3.6	(2,0,1)
50.63	1.8030	15.9	(5,-4,0)
52.74	1.7355	7.7	(1,-3,1)
52.74	1.7355	7.7	(3,-1,1)
53.04	1.7267	2.1	(4,-2,0)
54.01	1.6979	2.0	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.59332

eV/atom

Energy/atom

-14.40759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4076

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

0.4477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0654

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.4217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2826

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.934

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249752

Reference Citation

The crystal structure and related material properties of CeAlZnSi were obtained from the Materials Project database (MP-ID: mp-3249752, 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_CeAlZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21505552
_cell_length_b   9.21505568
_cell_length_c   4.12557528
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.46150023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlZnSi
_chemical_formula_sum   'Ce2 Al2 Zn2 Si2'
_cell_volume   156.52823517
_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  0.90303075  0.09696925  0.75000000  1.0
  Ce  Ce1  1  0.09696925  0.90303075  0.25000000  1.0
  Al  Al2  1  0.24879404  0.75120596  0.75000000  1.0
  Al  Al3  1  0.75120596  0.24879404  0.25000000  1.0
  Zn  Zn4  1  0.66704299  0.33295701  0.75000000  1.0
  Zn  Zn5  1  0.33295701  0.66704299  0.25000000  1.0
  Si  Si6  1  0.53325646  0.46674354  0.75000000  1.0
  Si  Si7  1  0.46674354  0.53325646  0.25000000  1.0

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