CePS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1006371 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CePS

MP-ID

mp-1006371

Elements

Sites

Density

5.0291

g/cm³

Volume

536.63

Å³

Cell a

5.5554

Cell b

5.6590

Cell c

17.0694

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
10.36	8.5347	7.2	(0,0,2)
20.82	4.2674	27.7	(0,0,4)
24.76	3.5954	100.0	(1,1,2)
27.42	3.2527	1.8	(1,1,3)
30.58	2.9232	3.8	(0,1,5)
30.78	2.9045	3.5	(1,1,4)
31.45	2.8449	23.1	(0,0,6)
31.62	2.8295	24.5	(0,2,0)
32.23	2.7777	23.0	(2,0,0)
33.36	2.6857	11.3	(0,2,2)
33.94	2.6413	11.7	(2,0,2)
38.16	2.3582	28.9	(0,2,4)
38.68	2.3280	29.5	(2,0,4)
38.97	2.3114	39.0	(1,1,6)
40.40	2.2329	1.8	(1,0,7)
42.36	2.1337	3.2	(0,0,8)
45.20	2.0062	6.3	(0,2,6)
45.65	1.9875	5.9	(2,0,6)
45.78	1.9822	28.0	(2,2,0)
47.07	1.9308	1.7	(2,2,2)
48.45	1.8788	13.7	(1,1,8)
50.79	1.7977	13.4	(2,2,4)
52.18	1.7528	1.5	(1,2,7)
52.33	1.7483	12.9	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.72698

eV/atom

Energy/atom

-6.89026

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7667

eV/atom

Volume/atom

22.36

Å³

c/a Ratio

3.0726

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9370

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014790

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

0.333

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

0.0571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.976%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6172

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-94.522

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadnywn aaadwltc aaaetgpg aaafsntk aaagbmha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006371

Reference Citation

The crystal structure and related material properties of CePS were obtained from the Materials Project database (MP-ID: mp-1006371, 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_CePS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55542957
_cell_length_b   5.65898542
_cell_length_c   17.06940239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePS
_chemical_formula_sum   'Ce8 P8 S8'
_cell_volume   536.62949288
_cell_formula_units_Z   8
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  0.75000000  0.01252936  0.35071097  1.0
  Ce  Ce1  1  0.25000000  0.48747064  0.85071097  1.0
  Ce  Ce2  1  0.75000000  0.51252936  0.14928903  1.0
  Ce  Ce3  1  0.25000000  0.98747064  0.64928903  1.0
  Ce  Ce4  1  0.75000000  0.48811814  0.63705493  1.0
  Ce  Ce5  1  0.25000000  0.01188186  0.13705493  1.0
  Ce  Ce6  1  0.75000000  0.98811814  0.86294507  1.0
  Ce  Ce7  1  0.25000000  0.51188186  0.36294507  1.0
  P  P8  1  0.54726310  0.30913277  0.00273536  1.0
  P  P9  1  0.45273690  0.19086723  0.50273536  1.0
  P  P10  1  0.95273690  0.80913277  0.49726464  1.0
  P  P11  1  0.04726310  0.69086723  0.99726464  1.0
  P  P12  1  0.45273690  0.69086723  0.99726464  1.0
  P  P13  1  0.54726310  0.80913277  0.49726464  1.0
  P  P14  1  0.04726310  0.19086723  0.50273536  1.0
  P  P15  1  0.95273690  0.30913277  0.00273536  1.0
  S  S16  1  0.75000000  0.00852174  0.17992604  1.0
  S  S17  1  0.25000000  0.49147826  0.67992604  1.0
  S  S18  1  0.75000000  0.50852174  0.32007396  1.0
  S  S19  1  0.25000000  -0.00852174  0.82007396  1.0
  S  S20  1  0.75000000  0.49233627  0.81119396  1.0
  S  S21  1  0.25000000  0.00766373  0.31119396  1.0
  S  S22  1  0.75000000  0.99233627  0.68880604  1.0
  S  S23  1  0.25000000  0.50766373  0.18880604  1.0

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