Ce3(Al3Ru)4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-31079 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ce3(Al3Ru)4
MP-ID
mp-31079
Elements
3
Sites
38
Density
5.8891
g/cm³
Volume
647.62
ų
Cell a
8.8535
Å
Cell b
8.8535
Å
Cell c
9.5404
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.82 | 5.9765 | 25.9 | (0,1,-1,1) |
| 14.82 | 5.9765 | 25.9 | (1,0,-1,1) |
| 14.82 | 5.9765 | 25.9 | (1,-1,0,1) |
| 18.60 | 4.7702 | 1.1 | (0,0,0,2) |
| 20.06 | 4.4268 | 2.8 | (1,1,-2,0) |
| 20.06 | 4.4267 | 2.8 | (1,-2,1,0) |
| 20.06 | 4.4267 | 2.8 | (2,-1,-1,0) |
| 23.20 | 3.8337 | 13.7 | (0,2,-2,0) |
| 23.20 | 3.8337 | 13.7 | (2,0,-2,0) |
| 23.20 | 3.8337 | 13.7 | (2,-2,0,0) |
| 25.03 | 3.5572 | 46.5 | (0,2,-2,1) |
| 25.03 | 3.5572 | 46.5 | (2,0,-2,1) |
| 25.03 | 3.5572 | 46.5 | (2,-2,0,1) |
| 27.49 | 3.2448 | 4.9 | (1,1,-2,2) |
| 27.49 | 3.2448 | 4.9 | (1,-2,1,2) |
| 27.49 | 3.2448 | 4.9 | (2,-1,-1,2) |
| 29.90 | 2.9882 | 93.0 | (0,2,-2,2) |
| 29.90 | 2.9882 | 93.0 | (2,0,-2,2) |
| 29.90 | 2.9882 | 93.0 | (2,-2,0,2) |
| 30.43 | 2.9375 | 12.2 | (0,1,-1,3) |
| 30.43 | 2.9375 | 12.2 | (1,0,-1,3) |
| 30.43 | 2.9375 | 12.2 | (1,-1,0,3) |
| 30.86 | 2.8980 | 8.5 | (1,2,-3,0) |
| 30.86 | 2.8980 | 8.5 | (1,-3,2,0) |
Energy Properties
Formation Energy/atom
-0.64621
eV/atom
Energy/atom
-5.90176
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1716
eV/atom
Volume/atom
17.04
ų
c/a Ratio
1.0776
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.5328
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.007000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9097
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5633
J/mol·K
Ω Parameter
0.4138
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.187%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3302
smaller = more stable mixing
VEC
4.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.890
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8281
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.764
Family
Al-based Alloy
Matrix Element
Al · 0.632
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31079
Reference Citation
The crystal structure and related material properties of Ce3(Al3Ru)4 were obtained from the Materials Project database (MP-ID: mp-31079, 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_Ce3(Al3Ru)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85345651
_cell_length_b 8.85348305
_cell_length_c 9.54034555
_cell_angle_alpha 89.99999910
_cell_angle_beta 89.99999973
_cell_angle_gamma 119.99983171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(Al3Ru)4
_chemical_formula_sum 'Ce6 Al24 Ru8'
_cell_volume 647.62333935
_cell_formula_units_Z 2
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 0.80648003 0.61294980 0.75003012 1.0
Ce Ce1 1 0.19340953 0.80659351 0.24997019 1.0
Ce Ce2 1 0.61321086 0.80660984 0.24997085 1.0
Ce Ce3 1 0.38704168 0.19351448 0.75002926 1.0
Ce Ce4 1 0.80647698 0.19351761 0.75002911 1.0
Ce Ce5 1 0.19340416 0.38681548 0.24996959 1.0
Al Al6 1 0.33334145 0.66667324 0.49788832 1.0
Al Al7 1 0.66667795 0.33333659 0.99770218 1.0
Al Al8 1 0.66667114 0.33333135 0.50229038 1.0
Al Al9 1 0.33334216 0.66667367 0.00212105 1.0
Al Al10 1 0.16191015 0.32385059 0.57772328 1.0
Al Al11 1 0.67614522 0.83807499 0.57772841 1.0
Al Al12 1 0.16191539 0.83806248 0.57772468 1.0
Al Al13 1 0.83801775 0.16196709 0.07750071 1.0
Al Al14 1 0.83802740 0.16196826 0.42249480 1.0
Al Al15 1 0.83802095 0.67605486 0.07750223 1.0
Al Al16 1 0.32394721 0.16197220 0.07750640 1.0
Al Al17 1 0.67612751 0.83806618 0.92227579 1.0
Al Al18 1 0.16192092 0.32386921 0.92227914 1.0
Al Al19 1 0.83802453 0.67605454 0.42249711 1.0
Al Al20 1 -0.00000756 -0.00000194 0.24999521 1.0
Al Al21 1 -0.00002703 -0.00000942 0.75000202 1.0
Al Al22 1 0.56200735 0.12399408 0.24999316 1.0
Al Al23 1 0.43801898 0.56199740 0.75000641 1.0
Al Al24 1 0.12397159 0.56198356 0.75000633 1.0
Al Al25 1 0.87599225 0.43799729 0.24999137 1.0
Al Al26 1 0.56201159 0.43801437 0.24999338 1.0
Al Al27 1 0.43802192 0.87602252 0.75000797 1.0
Al Al28 1 0.16192278 0.83805407 0.92227899 1.0
Al Al29 1 0.32394037 0.16197062 0.42249237 1.0
Ru Ru30 1 -0.00003989 -0.00001644 0.50005087 1.0
Ru Ru31 1 -0.00003942 -0.00001510 -0.00005317 1.0
Ru Ru32 1 0.50006848 0.00005844 0.50012125 1.0
Ru Ru33 1 0.50006332 0.50000783 0.99988166 1.0
Ru Ru34 1 0.99992502 0.49995884 0.99984745 1.0
Ru Ru35 1 0.99992399 0.49995772 0.50015306 1.0
Ru Ru36 1 0.50006228 0.50000790 0.50011895 1.0
Ru Ru37 1 0.50006900 0.00006028 0.99987815 1.0
