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Ce3In3Ru2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-606102 · Space group: C2/m (#12)

Basic Information

Formula
Ce3In3Ru2
MP-ID
mp-606102
Elements
3
Sites
8
Density
8.1574
g/cm³
Volume
196.83
ų
Cell a
8.6079
Å
Cell b
8.6079
Å
Cell c
4.9185
Å
α Angle
83.83
°
β Angle
83.83
°
γ Angle
32.92
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.79 8.2029 14.6 (1,1,0)
18.15 4.8875 7.1 (0,0,1)
18.98 4.6762 1.5 (1,0,0)
24.45 3.6405 16.1 (2,1,0)
29.48 3.0300 50.8 (2,1,1)
31.73 2.8205 100.0 (2,1,-1)
32.75 2.7343 30.0 (3,3,0)
32.90 2.7227 47.6 (3,2,0)
36.24 2.4786 34.5 (3,2,1)
36.78 2.4438 25.1 (0,0,2)
36.85 2.4393 60.4 (1,-1,0)
37.19 2.4174 16.9 (1,1,2)
38.50 2.3381 1.3 (2,0,0)
39.35 2.2897 2.6 (3,2,-1)
39.53 2.2798 2.9 (3,3,-1)
39.65 2.2733 2.5 (1,1,-2)
40.81 2.2112 8.3 (2,2,2)
41.13 2.1948 6.8 (1,0,2)
41.37 2.1826 1.7 (1,-1,1)
42.27 2.1380 10.6 (1,0,-2)
42.81 2.1126 9.0 (4,3,0)
43.01 2.1030 3.5 (2,1,2)
44.16 2.0507 1.1 (4,4,0)
44.99 2.0148 3.0 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.46158
eV/atom
Energy/atom
-6.04122
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9939
eV/atom
Volume/atom
24.60
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1876
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.006030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0822
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9974
J/mol·K
Ω Parameter
0.6017
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.956%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4326
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.143
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9851
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.375

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-606102
Reference Citation

The crystal structure and related material properties of Ce3In3Ru2 were obtained from the Materials Project database (MP-ID: mp-606102, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ce3In3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60785174
_cell_length_b   8.60785174
_cell_length_c   4.91853851
_cell_angle_alpha   83.82628018
_cell_angle_beta   83.82628018
_cell_angle_gamma   32.92390916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3In3Ru2
_chemical_formula_sum   'Ce3 In3 Ru2'
_cell_volume   196.83255963
_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
  Ce  Ce0  1  0.82656202  0.82656202  0.56826925  1.0
  Ce  Ce1  1  0.17343798  0.17343798  0.43173075  1.0
  Ce  Ce2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  In  In3  1  0.36685235  0.36685235  0.03515666  1.0
  In  In4  1  0.50000000  0.50000000  0.50000000  1.0
  In  In5  1  0.63314765  0.63314765  0.96484334  1.0
  Ru  Ru6  1  0.79028524  0.79028524  0.13390641  1.0
  Ru  Ru7  1  0.20971476  0.20971476  0.86609359  1.0
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