Ce2USe5

High-Entropy Materials HEA

MP-ID: mp-985277 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2USe5

MP-ID

mp-985277

Elements

Sites

Density

7.2232

g/cm³

Volume

839.62

Å³

Cell a

7.9024

Cell b

8.5486

Cell c

12.4288

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
13.28	6.6686	16.9	(1,0,1)
14.25	6.2144	3.7	(0,0,2)
15.27	5.8029	12.6	(1,1,0)
20.95	4.2413	11.4	(1,1,2)
22.50	3.9512	27.2	(2,0,0)
23.63	3.7655	1.7	(2,0,1)
24.26	3.6693	54.9	(1,0,3)
24.74	3.5986	44.6	(1,2,1)
25.29	3.5217	40.9	(0,2,2)
25.85	3.4460	7.4	(2,1,1)
26.74	3.3343	4.0	(2,0,2)
27.73	3.2167	15.8	(1,2,2)
28.73	3.1072	4.7	(0,0,4)
30.82	2.9014	2.3	(2,2,0)
30.92	2.8917	24.6	(1,0,4)
31.28	2.8593	13.4	(2,0,3)
31.67	2.8255	35.8	(2,2,1)
32.15	2.7841	18.3	(1,2,3)
32.69	2.7392	18.9	(1,1,4)
33.03	2.7116	15.0	(2,1,3)
33.43	2.6806	11.9	(1,3,0)
34.10	2.6290	100.0	(2,2,2)
34.22	2.6203	1.1	(1,3,1)
34.63	2.5902	5.2	(0,3,2)

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Energy Properties

Formation Energy/atom

-1.90360

eV/atom

Energy/atom

-6.98421

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6748

eV/atom

Volume/atom

26.24

Å³

c/a Ratio

1.5728

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6547

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfobt aaadrtbp aaagaodj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985277

Reference Citation

The crystal structure and related material properties of Ce2USe5 were obtained from the Materials Project database (MP-ID: mp-985277, 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_Ce2USe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90239410
_cell_length_b   8.54859868
_cell_length_c   12.42875328
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2USe5
_chemical_formula_sum   'Ce8 U4 Se20'
_cell_volume   839.61691803
_cell_formula_units_Z   4
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  0.47308510  0.49948582  0.32314018  1.0
  Ce  Ce1  1  0.97308510  0.50051418  0.17685982  1.0
  Ce  Ce2  1  0.02691490  0.00051418  0.82314018  1.0
  Ce  Ce3  1  0.52691490  -0.00051418  0.67685982  1.0
  Ce  Ce4  1  0.52691490  0.50051418  0.67685982  1.0
  Ce  Ce5  1  0.02691490  0.49948582  0.82314018  1.0
  Ce  Ce6  1  0.97308510  -0.00051418  0.17685982  1.0
  Ce  Ce7  1  0.47308510  0.00051418  0.32314018  1.0
  U  U8  1  0.92716172  0.75000000  0.49092619  1.0
  U  U9  1  0.42716172  0.25000000  0.00907381  1.0
  U  U10  1  0.57283828  0.75000000  0.99092619  1.0
  U  U11  1  0.07283828  0.25000000  0.50907381  1.0
  Se  Se12  1  0.80816845  0.75000000  0.71556494  1.0
  Se  Se13  1  0.30816845  0.25000000  0.78443506  1.0
  Se  Se14  1  0.69183155  0.75000000  0.21556494  1.0
  Se  Se15  1  0.19183155  0.25000000  0.28443506  1.0
  Se  Se16  1  0.54340080  0.75000000  0.49997044  1.0
  Se  Se17  1  0.04340080  0.25000000  0.00002956  1.0
  Se  Se18  1  0.95659920  0.75000000  0.99997044  1.0
  Se  Se19  1  0.45659920  0.25000000  0.50002956  1.0
  Se  Se20  1  0.16631092  0.75000000  0.31329383  1.0
  Se  Se21  1  0.66631092  0.25000000  0.18670617  1.0
  Se  Se22  1  0.33368908  0.75000000  0.81329383  1.0
  Se  Se23  1  0.83368908  0.25000000  0.68670617  1.0
  Se  Se24  1  0.16539810  0.95815517  0.59391061  1.0
  Se  Se25  1  0.66539810  0.04184483  0.90608939  1.0
  Se  Se26  1  0.33460190  0.54184483  0.09391061  1.0
  Se  Se27  1  0.83460190  0.45815517  0.40608939  1.0
  Se  Se28  1  0.83460190  0.04184483  0.40608939  1.0
  Se  Se29  1  0.33460190  0.95815517  0.09391061  1.0
  Se  Se30  1  0.66539810  0.45815517  0.90608939  1.0
  Se  Se31  1  0.16539810  0.54184483  0.59391061  1.0

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