CeU(PS3)4

High-Entropy Materials HEA

MP-ID: mp-3292614 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

CeU(PS3)4

MP-ID

mp-3292614

Elements

Sites

Density

3.1117

g/cm³

Volume

473.25

Å³

Cell a

6.9417

Cell b

6.9417

Cell c

9.8209

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
9.00	9.8209	5.5	(0,0,1)
12.75	6.9417	100.0	(1,0,0)
15.63	5.6687	21.6	(1,0,1)
18.07	4.9105	7.5	(0,0,2)
18.07	4.9086	21.5	(1,1,0)
20.22	4.3907	3.3	(1,1,1)
22.17	4.0089	21.3	(1,0,2)
25.66	3.4716	33.4	(1,1,2)
27.25	3.2725	1.6	(2,0,1)
28.76	3.1044	24.0	(2,1,0)
30.19	2.9601	5.2	(2,1,1)
31.57	2.8343	12.1	(2,0,2)
32.89	2.7235	11.2	(1,1,3)
34.17	2.6240	45.1	(2,1,2)
36.60	2.4552	5.8	(0,0,4)
36.61	2.4543	12.2	(2,2,0)
37.78	2.3815	1.2	(2,0,3)
37.78	2.3811	4.1	(2,2,1)
38.91	2.3147	15.3	(1,0,4)
38.92	2.3139	4.9	(3,0,0)
40.03	2.2526	2.3	(2,1,3)
40.03	2.2523	1.5	(3,0,1)
41.11	2.1959	7.3	(1,1,4)
41.12	2.1953	11.8	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.86202

eV/atom

Energy/atom

-14.37310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3731

eV/atom

Volume/atom

26.29

Å³

c/a Ratio

1.4148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.1212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4210

smaller = more stable mixing

VEC

5.588

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfita

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292614

Reference Citation

The crystal structure and related material properties of CeU(PS3)4 were obtained from the Materials Project database (MP-ID: mp-3292614, 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_CeU(PS3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94174299
_cell_length_b   6.94174299
_cell_length_c   9.82094102
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeU(PS3)4
_chemical_formula_sum   'Ce1 U1 P4 S12'
_cell_volume   473.24950019
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.75000000  1.0
  U  U1  1  0.00000000  0.00000000  0.25000000  1.0
  P  P2  1  0.05936981  0.34805361  0.49728731  1.0
  P  P3  1  0.94063019  0.65194639  0.49728731  1.0
  P  P4  1  0.34805361  0.94063019  0.00271269  1.0
  P  P5  1  0.65194639  0.05936981  0.00271269  1.0
  S  S6  1  0.21794826  0.32421756  0.66509221  1.0
  S  S7  1  0.68390991  0.20703723  0.17874089  1.0
  S  S8  1  0.17366960  0.17625080  0.00767745  1.0
  S  S9  1  0.82374920  0.17366960  0.49232255  1.0
  S  S10  1  0.17625080  0.82633040  0.49232255  1.0
  S  S11  1  0.82633040  0.82374920  0.00767745  1.0
  S  S12  1  0.20703723  0.31609009  0.32125911  1.0
  S  S13  1  0.67578244  0.21794826  0.83490779  1.0
  S  S14  1  0.32421756  0.78205174  0.83490779  1.0
  S  S15  1  0.79296277  0.68390991  0.32125911  1.0
  S  S16  1  0.78205174  0.67578244  0.66509221  1.0
  S  S17  1  0.31609009  0.79296277  0.17874089  1.0

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