Ce2HfS5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-985298 · Space group: Pnma (#62)
Basic Information
Formula
Ce2HfS5
MP-ID
mp-985298
Elements
3
Sites
32
Density
6.0015
g/cm³
Volume
685.13
ų
Cell a
7.3787
Å
Cell b
8.1020
Å
Cell c
11.4605
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 |
|---|---|---|---|
| 14.28 | 6.2040 | 6.0 | (1,0,1) |
| 15.46 | 5.7302 | 2.0 | (0,0,2) |
| 16.25 | 5.4554 | 14.5 | (1,1,0) |
| 19.62 | 4.5258 | 4.4 | (1,0,2) |
| 21.94 | 4.0510 | 2.4 | (0,2,0) |
| 22.50 | 3.9511 | 12.7 | (1,1,2) |
| 24.12 | 3.6893 | 40.1 | (2,0,0) |
| 25.36 | 3.5119 | 13.9 | (2,0,1) |
| 26.27 | 3.3925 | 100.0 | (1,0,3) |
| 26.27 | 3.3919 | 87.6 | (1,2,1) |
| 26.95 | 3.3079 | 54.9 | (0,2,2) |
| 27.69 | 3.2222 | 13.3 | (2,1,1) |
| 31.22 | 2.8651 | 2.4 | (0,0,4) |
| 32.83 | 2.7277 | 1.9 | (2,2,0) |
| 33.55 | 2.6708 | 18.6 | (1,0,4) |
| 33.78 | 2.6538 | 3.2 | (2,0,3) |
| 33.78 | 2.6536 | 43.9 | (2,2,1) |
| 34.48 | 2.6009 | 22.5 | (1,2,3) |
| 35.39 | 2.5366 | 7.4 | (1,1,4) |
| 35.39 | 2.5361 | 5.8 | (1,3,0) |
| 35.60 | 2.5220 | 10.0 | (2,1,3) |
| 36.48 | 2.4629 | 56.7 | (2,2,2) |
| 37.40 | 2.4048 | 4.2 | (3,0,1) |
| 38.24 | 2.3535 | 10.4 | (3,1,0) |
Energy Properties
Formation Energy/atom
-2.20780
eV/atom
Energy/atom
-20.58316
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5832
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.5532
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.011680
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
0.0643
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.806%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6798
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-95.778
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
S-rich Multi-Component
Matrix Element
S · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985298
Reference Citation
The crystal structure and related material properties of Ce2HfS5 were obtained from the Materials Project database (MP-ID: mp-985298, 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_Ce2HfS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37866684
_cell_length_b 8.10202799
_cell_length_c 11.46044733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2HfS5
_chemical_formula_sum 'Ce8 Hf4 S20'
_cell_volume 685.13035631
_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 0.44504617 0.99937929 0.32779222 1.0
Ce Ce1 1 0.94504617 0.00062071 0.17220778 1.0
Ce Ce2 1 0.05495383 0.50062071 0.82779222 1.0
Ce Ce3 1 0.55495383 0.49937929 0.67220778 1.0
Ce Ce4 1 0.55495383 0.00062071 0.67220778 1.0
Ce Ce5 1 0.05495383 0.99937929 0.82779222 1.0
Ce Ce6 1 0.94504617 0.49937929 0.17220778 1.0
Ce Ce7 1 0.44504617 0.50062071 0.32779222 1.0
Hf Hf8 1 0.92913356 0.75000000 0.49181006 1.0
Hf Hf9 1 0.42913356 0.25000000 0.00818994 1.0
Hf Hf10 1 0.57086644 0.75000000 0.99181006 1.0
Hf Hf11 1 0.07086644 0.25000000 0.50818994 1.0
S S12 1 0.14082666 0.75000000 0.30985820 1.0
S S13 1 0.64082666 0.25000000 0.19014180 1.0
S S14 1 0.35917334 0.75000000 0.80985820 1.0
S S15 1 0.85917334 0.25000000 0.69014180 1.0
S S16 1 0.17485383 0.53417262 0.57531791 1.0
S S17 1 0.67485383 0.46582738 0.92468209 1.0
S S18 1 0.32514617 0.96582738 0.07531791 1.0
S S19 1 0.82514617 0.03417262 0.42468209 1.0
S S20 1 0.82514617 0.46582738 0.42468209 1.0
S S21 1 0.32514617 0.53417262 0.07531791 1.0
S S22 1 0.67485383 0.03417262 0.92468209 1.0
S S23 1 0.17485383 0.96582738 0.57531791 1.0
S S24 1 0.83811513 0.75000000 0.70696783 1.0
S S25 1 0.33811513 0.25000000 0.79303217 1.0
S S26 1 0.66188487 0.75000000 0.20696783 1.0
S S27 1 0.16188487 0.25000000 0.29303217 1.0
S S28 1 0.55872317 0.75000000 0.49538063 1.0
S S29 1 0.05872317 0.25000000 0.00461937 1.0
S S30 1 0.94127683 0.75000000 0.99538063 1.0
S S31 1 0.44127683 0.25000000 0.50461937 1.0
