Cs3CeF6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-632715 · Space group: Fm-3m (#225)
Basic Information
Formula
Cs3CeF6
MP-ID
mp-632715
Elements
3
Sites
10
Density
4.1549
g/cm³
Volume
260.90
ų
Cell a
7.1724
Å
Cell b
7.1724
Å
Cell c
7.1724
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.49 | 5.0717 | 1.4 | (1,1,0) |
| 24.83 | 3.5862 | 100.0 | (2,1,1) |
| 30.53 | 2.9281 | 1.9 | (2,2,2) |
| 35.40 | 2.5358 | 33.4 | (2,2,0) |
| 43.72 | 2.0705 | 42.6 | (3,3,2) |
| 50.93 | 1.7931 | 22.1 | (4,2,2) |
| 57.46 | 1.6038 | 20.8 | (4,3,1) |
| 63.55 | 1.4641 | 7.2 | (4,4,4) |
| 69.33 | 1.3555 | 23.4 | (5,4,3) |
| 74.89 | 1.2679 | 3.3 | (4,4,0) |
| 80.32 | 1.1954 | 11.4 | (6,3,3) |
| 85.65 | 1.1341 | 9.1 | (6,4,2) |
Energy Properties
Formation Energy/atom
-3.46095
eV/atom
Energy/atom
-5.47578
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9301
eV/atom
Volume/atom
26.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
75.824%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.5250
smaller = more stable mixing
VEC
3.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.532
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-632715
Reference Citation
The crystal structure and related material properties of Cs3CeF6 were obtained from the Materials Project database (MP-ID: mp-632715, 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_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17240353
_cell_length_b 7.17240353
_cell_length_c 7.17240353
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3CeF6
_chemical_formula_sum 'Cs3 Ce1 F6'
_cell_volume 260.90304522
_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
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs2 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce3 1 -0.00000000 0.00000000 -0.00000000 1.0
F F4 1 0.22482493 0.77517507 0.77517507 1.0
F F5 1 0.22482493 0.22482493 0.77517507 1.0
F F6 1 0.22482493 0.77517507 0.22482493 1.0
F F7 1 0.77517507 0.22482493 0.22482493 1.0
F F8 1 0.77517507 0.77517507 0.22482493 1.0
F F9 1 0.77517507 0.22482493 0.77517507 1.0
