CeCuSO

High-Entropy Materials HEA

MP-ID: mp-635469 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

CeCuSO

MP-ID

mp-635469

Elements

Sites

Density

6.4176

g/cm³

Volume

130.27

Å³

Cell a

3.9097

Cell b

3.9097

Cell c

8.5220

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
10.38	8.5220	1.9	(0,0,1)
20.85	4.2610	2.1	(0,0,2)
25.06	3.5536	44.5	(1,0,1)
31.04	2.8808	100.0	(1,0,2)
31.49	2.8407	20.8	(0,0,3)
32.38	2.7646	12.5	(1,1,0)
34.09	2.6297	41.4	(1,1,1)
38.83	2.3192	42.7	(1,1,2)
39.20	2.2981	3.9	(1,0,3)
45.80	1.9812	2.9	(1,1,3)
46.45	1.9549	40.1	(2,0,0)
48.67	1.8708	12.4	(1,0,4)
53.50	1.7128	12.1	(2,1,1)
54.37	1.6875	34.7	(1,1,4)
56.93	1.6176	34.4	(2,1,2)
57.20	1.6104	16.0	(2,0,3)
59.13	1.5624	7.6	(1,0,5)
62.36	1.4890	2.0	(2,1,3)
64.72	1.4404	1.2	(2,0,4)
65.75	1.4203	5.3	(0,0,6)
67.79	1.3823	12.2	(2,2,0)
69.55	1.3516	8.3	(2,1,4)
70.55	1.3350	2.6	(1,0,6)
73.51	1.2883	2.3	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.25021

eV/atom

Energy/atom

-7.03059

eV/atom

Energy above Hull

0.0654

eV/atom

Uncorrected Energy

-6.7331

eV/atom

Volume/atom

16.28

Å³

c/a Ratio

2.1797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015380

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

0.000

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

0.2081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8550

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.730

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmlwi aaadsbkr aaaeuqsz aaaezyvz aaafwwzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-635469

Reference Citation

The crystal structure and related material properties of CeCuSO were obtained from the Materials Project database (MP-ID: mp-635469, 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_CeCuSO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90974200
_cell_length_b   3.90974200
_cell_length_c   8.52197300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuSO
_chemical_formula_sum   'Ce2 Cu2 S2 O2'
_cell_volume   130.26758240
_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  0.50000000  0.00000000  0.85055300  1.0
  Ce  Ce1  1  0.00000000  0.50000000  0.14944700  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.50000000  0.00000000  0.33432400  1.0
  S  S5  1  0.00000000  0.50000000  0.66567600  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0

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