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Ce2Tm3Ru2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295857 · Space group: C2/c (#15)

Basic Information

Formula
Ce2Tm3Ru2
MP-ID
mp-3295857
Elements
3
Sites
14
Density
9.1795
g/cm³
Volume
357.88
ų
Cell a
6.3479
Å
Cell b
6.9659
Å
Cell c
8.7351
Å
α Angle
95.59
°
β Angle
111.31
°
γ Angle
90.00
°
Space Group
C2/c
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
14.99 5.9097 4.9 (1,0,-1)
20.12 4.4136 19.7 (1,-1,-1)
25.72 3.4638 11.6 (0,2,0)
26.07 3.4180 7.7 (1,-1,-2)
26.92 3.3122 1.2 (0,2,-1)
28.11 3.1739 1.9 (2,0,-1)
29.08 3.0704 9.9 (0,2,1)
29.39 3.0394 35.7 (1,-2,0)
30.25 2.9549 3.8 (2,0,-2)
30.41 2.9398 6.4 (1,-2,-1)
30.99 2.8855 80.3 (2,1,-1)
31.01 2.8840 100.0 (1,0,-3)
32.21 2.7790 18.9 (0,2,-2)
32.45 2.7595 16.8 (1,-2,1)
32.45 2.7595 16.8 (1,2,-2)
32.49 2.7562 16.7 (2,-1,0)
32.50 2.7551 33.6 (1,1,-3)
33.21 2.6978 8.7 (0,0,3)
33.42 2.6813 23.6 (2,-1,-2)
34.79 2.5786 47.1 (1,-1,-3)
35.18 2.5507 31.3 (1,-2,-2)
35.84 2.5052 26.8 (0,2,2)
35.96 2.4974 29.0 (2,0,-3)
37.48 2.3993 13.8 (2,1,-3)
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Energy Properties

Formation Energy/atom
-0.41464
eV/atom
Energy/atom
-31.54227
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.5423
eV/atom
Volume/atom
25.56
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
3.4264
μB
Mag. Ordering
FiM
Mag. Sites
14
Magnetization/Volume
0.009570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
1.6919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.487%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4558
smaller = more stable mixing
VEC
8.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.698
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.429

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295857
Reference Citation

The crystal structure and related material properties of Ce2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295857, 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_Ce2Tm3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34787763
_cell_length_b   6.96585134
_cell_length_c   8.73506653
_cell_angle_alpha   95.59107554
_cell_angle_beta   111.30644533
_cell_angle_gamma   90.00000203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Tm3Ru2
_chemical_formula_sum   'Ce4 Tm6 Ru4'
_cell_volume   357.87726163
_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  0.78619363  0.09891208  0.80873259  1.0
  Ce  Ce1  1  0.97746105  0.40108792  0.19126741  1.0
  Ce  Ce2  1  0.21380637  0.90108792  0.19126741  1.0
  Ce  Ce3  1  0.02253895  0.59891208  0.80873259  1.0
  Tm  Tm4  1  0.20852769  0.18416577  0.56860112  1.0
  Tm  Tm5  1  0.63992658  0.31583423  0.43139888  1.0
  Tm  Tm6  1  0.79147231  0.81583423  0.43139888  1.0
  Tm  Tm7  1  0.36007342  0.68416577  0.56860112  1.0
  Tm  Tm8  1  0.41947867  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.58052133  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.62291429  0.40572839  0.77601540  1.0
  Ru  Ru11  1  0.84689789  0.09427161  0.22398460  1.0
  Ru  Ru12  1  0.37708571  0.59427161  0.22398460  1.0
  Ru  Ru13  1  0.15310211  0.90572839  0.77601540  1.0
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