Ce2US5
High-Entropy Materials HEAMP-ID: mp-985558 · Space group: Pnma (#62)
Basic Information
Formula
Ce2US5
MP-ID
mp-985558
Elements
3
Sites
32
Density
6.1188
g/cm³
Volume
736.63
ų
Cell a
7.5422
Å
Cell b
8.2049
Å
Cell c
11.9037
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.90 | 6.3710 | 16.8 | (1,0,1) |
| 14.88 | 5.9519 | 3.8 | (0,0,2) |
| 15.96 | 5.5527 | 15.2 | (1,1,0) |
| 21.89 | 4.0601 | 14.2 | (1,1,2) |
| 23.59 | 3.7711 | 46.2 | (2,0,0) |
| 24.77 | 3.5950 | 4.3 | (2,0,1) |
| 25.36 | 3.5116 | 100.0 | (1,0,3) |
| 25.83 | 3.4492 | 88.7 | (1,2,1) |
| 26.39 | 3.3778 | 65.2 | (0,2,2) |
| 27.08 | 3.2928 | 19.0 | (2,1,1) |
| 30.03 | 2.9759 | 4.2 | (0,0,4) |
| 32.24 | 2.7763 | 3.3 | (2,2,0) |
| 32.34 | 2.7682 | 8.8 | (1,0,4) |
| 32.76 | 2.7335 | 3.1 | (2,0,3) |
| 33.13 | 2.7038 | 15.0 | (2,2,1) |
| 33.59 | 2.6677 | 8.0 | (1,2,3) |
| 34.18 | 2.6230 | 9.8 | (1,1,4) |
| 34.59 | 2.5934 | 15.7 | (2,1,3) |
| 34.90 | 2.5711 | 5.7 | (1,3,0) |
| 35.68 | 2.5161 | 68.4 | (2,2,2) |
| 36.14 | 2.4851 | 1.3 | (0,3,2) |
| 36.53 | 2.4598 | 4.9 | (3,0,1) |
| 37.33 | 2.4089 | 34.8 | (0,2,4) |
| 37.41 | 2.4038 | 11.4 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.23385
eV/atom
Energy/atom
-24.95804
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.9580
eV/atom
Volume/atom
23.02
ų
c/a Ratio
1.5783
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
16.0000
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.021720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
0.0714
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.825%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6691
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-71.825
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985558
Reference Citation
The crystal structure and related material properties of Ce2US5 were obtained from the Materials Project database (MP-ID: mp-985558, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ce2US5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54217583
_cell_length_b 8.20486523
_cell_length_c 11.90372393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2US5
_chemical_formula_sum 'Ce8 U4 S20'
_cell_volume 736.63262732
_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 0.97083165 0.00049594 0.32433786 1.0
Ce Ce1 1 0.47083165 0.99950406 0.17566214 1.0
Ce Ce2 1 0.52916835 0.49950406 0.82433786 1.0
Ce Ce3 1 0.02916835 0.50049594 0.67566214 1.0
Ce Ce4 1 0.02916835 0.99950406 0.67566214 1.0
Ce Ce5 1 0.52916835 0.00049594 0.82433786 1.0
Ce Ce6 1 0.47083165 0.50049594 0.17566214 1.0
Ce Ce7 1 0.97083165 0.49950406 0.32433786 1.0
U U8 1 0.43011171 0.25000000 0.49110062 1.0
U U9 1 0.93011171 0.75000000 0.00889938 1.0
U U10 1 0.06988829 0.25000000 0.99110062 1.0
U U11 1 0.56988829 0.75000000 0.50889938 1.0
S S12 1 0.04488775 0.25000000 0.49939485 1.0
S S13 1 0.54488775 0.75000000 0.00060515 1.0
S S14 1 0.45511225 0.25000000 -0.00060515 1.0
S S15 1 0.95511225 0.75000000 0.50060515 1.0
S S16 1 0.66455791 0.25000000 0.31208472 1.0
S S17 1 0.16455791 0.75000000 0.18791528 1.0
S S18 1 0.83544209 0.25000000 0.81208472 1.0
S S19 1 0.33544209 0.75000000 0.68791528 1.0
S S20 1 0.66455409 0.46045049 0.59338520 1.0
S S21 1 0.16455409 0.53954951 0.90661480 1.0
S S22 1 0.83544591 0.03954951 0.09338520 1.0
S S23 1 0.33544591 0.96045049 0.40661480 1.0
S S24 1 0.33544591 0.53954951 0.40661480 1.0
S S25 1 0.83544591 0.46045049 0.09338520 1.0
S S26 1 0.16455409 0.96045049 0.90661480 1.0
S S27 1 0.66455409 0.03954951 0.59338520 1.0
S S28 1 0.30913460 0.25000000 0.71411571 1.0
S S29 1 0.80913460 0.75000000 0.78588429 1.0
S S30 1 0.19086540 0.25000000 0.21411571 1.0
S S31 1 0.69086540 0.75000000 0.28588429 1.0
