Ce2SbS5Br
High-Entropy Materials HEAMP-ID: mp-629511 · Space group: Pnma (#62)
Basic Information
Formula
Ce2SbS5Br
MP-ID
mp-629511
Elements
4
Sites
36
Density
4.9495
g/cm³
Volume
861.85
ų
Cell a
5.4869
Å
Cell b
8.8592
Å
Cell c
17.7300
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 |
|---|---|---|---|
| 11.16 | 7.9250 | 2.6 | (0,1,1) |
| 14.13 | 6.2665 | 2.8 | (0,1,2) |
| 16.92 | 5.2417 | 23.8 | (1,0,1) |
| 18.04 | 4.9164 | 11.4 | (0,1,3) |
| 19.68 | 4.5112 | 25.5 | (1,1,1) |
| 20.03 | 4.4325 | 11.0 | (0,0,4) |
| 20.05 | 4.4296 | 1.6 | (0,2,0) |
| 20.67 | 4.2975 | 14.5 | (0,2,1) |
| 21.53 | 4.1281 | 89.1 | (1,1,2) |
| 22.43 | 3.9640 | 45.5 | (0,1,4) |
| 22.44 | 3.9625 | 15.2 | (0,2,2) |
| 24.31 | 3.6616 | 29.7 | (1,1,3) |
| 25.85 | 3.4466 | 50.3 | (1,2,0) |
| 26.34 | 3.3833 | 44.7 | (1,2,1) |
| 27.09 | 3.2921 | 2.1 | (0,1,5) |
| 27.76 | 3.2132 | 29.4 | (1,1,4) |
| 28.49 | 3.1332 | 13.3 | (0,2,4) |
| 30.00 | 2.9782 | 42.7 | (1,0,5) |
| 30.25 | 2.9550 | 62.3 | (0,0,6) |
| 30.69 | 2.9129 | 11.5 | (0,3,1) |
| 31.70 | 2.8230 | 4.8 | (1,1,5) |
| 31.94 | 2.8017 | 4.0 | (0,3,2) |
| 32.34 | 2.7683 | 23.3 | (0,2,5) |
| 32.64 | 2.7435 | 100.0 | (2,0,0) |
Energy Properties
Formation Energy/atom
-1.67752
eV/atom
Energy/atom
-5.93606
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.5973
eV/atom
Volume/atom
23.94
ų
c/a Ratio
3.2313
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0552
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
0.0802
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.300%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6361
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-69.441
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-629511
Reference Citation
The crystal structure and related material properties of Ce2SbS5Br were obtained from the Materials Project database (MP-ID: mp-629511, 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_Ce2SbS5Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48691100
_cell_length_b 8.85921500
_cell_length_c 17.73000800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2SbS5Br
_chemical_formula_sum 'Ce8 Sb4 S20 Br4'
_cell_volume 861.85079956
_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 0.25000000 0.77687900 0.02970600 1.0
Ce Ce1 1 0.75000000 0.72312100 0.52970600 1.0
Ce Ce2 1 0.75000000 0.22312100 0.97029400 1.0
Ce Ce3 1 0.25000000 0.84495200 0.29970700 1.0
Ce Ce4 1 0.75000000 0.65504800 0.79970700 1.0
Ce Ce5 1 0.25000000 0.34495200 0.20029300 1.0
Ce Ce6 1 0.25000000 0.27687900 0.47029400 1.0
Ce Ce7 1 0.75000000 0.15504800 0.70029300 1.0
Sb Sb8 1 0.75000000 0.51350600 0.32880200 1.0
Sb Sb9 1 0.75000000 0.01350600 0.17119800 1.0
Sb Sb10 1 0.25000000 0.98649400 0.82880200 1.0
Sb Sb11 1 0.25000000 0.48649400 0.67119800 1.0
S S12 1 0.44073500 0.65537300 0.17325800 1.0
S S13 1 0.94073500 0.34462700 0.82674200 1.0
S S14 1 0.94073500 0.84462700 0.67325800 1.0
S S15 1 0.75000000 0.97975700 0.84482900 1.0
S S16 1 0.75000000 0.47975700 0.65517100 1.0
S S17 1 0.25000000 0.02024300 0.15517100 1.0
S S18 1 0.75000000 0.92523900 0.04109400 1.0
S S19 1 0.44073500 0.15537300 0.32674200 1.0
S S20 1 0.25000000 0.07476100 0.95890600 1.0
S S21 1 0.25000000 0.52024300 0.34482900 1.0
S S22 1 0.75000000 0.78717000 0.35758200 1.0
S S23 1 0.75000000 0.42523900 0.45890600 1.0
S S24 1 0.05926500 0.15537300 0.32674200 1.0
S S25 1 0.25000000 0.71283000 0.85758200 1.0
S S26 1 0.75000000 0.28717000 0.14241800 1.0
S S27 1 0.25000000 0.21283000 0.64241800 1.0
S S28 1 0.05926500 0.65537300 0.17325800 1.0
S S29 1 0.55926500 0.84462700 0.67325800 1.0
S S30 1 0.25000000 0.57476100 0.54109400 1.0
S S31 1 0.55926500 0.34462700 0.82674200 1.0
Br Br32 1 0.25000000 0.40365900 0.02794300 1.0
Br Br33 1 0.25000000 0.90365900 0.47205700 1.0
Br Br34 1 0.75000000 0.59634100 0.97205700 1.0
Br Br35 1 0.75000000 0.09634100 0.52794300 1.0
