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Ce2B4Ir3Ru2

High-Entropy Materials HEA

MP-ID: mp-3244812 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2B4Ir3Ru2
MP-ID
mp-3244812
Elements
4
Sites
11
Density
11.8348
g/cm³
Volume
154.66
ų
Cell a
7.5263
Å
Cell b
6.3756
Å
Cell c
5.5966
Å
α Angle
77.60
°
β Angle
55.83
°
γ Angle
46.57
°
Space Group
Fmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.24 4.8641 5.3 (1,0,1)
23.97 3.7118 32.2 (0,1,-1)
29.82 2.9960 26.6 (1,1,-1)
29.82 2.9960 26.6 (1,2,0)
31.15 2.8716 16.3 (2,2,0)
36.02 2.4936 11.5 (1,0,-1)
36.33 2.4729 43.1 (1,2,-1)
36.96 2.4321 51.2 (2,0,2)
37.38 2.4058 100.0 (1,-1,0)
39.91 2.2591 29.0 (0,2,-1)
43.66 2.0731 13.1 (2,2,-1)
45.51 1.9929 25.9 (2,1,-1)
49.09 1.8559 5.7 (0,2,-2)
49.09 1.8559 5.7 (4,2,2)
49.42 1.8442 16.6 (1,1,-2)
49.42 1.8442 5.5 (3,3,2)
51.29 1.7814 7.1 (2,3,-1)
51.47 1.7755 9.5 (1,2,-2)
52.56 1.7411 8.3 (3,0,1)
55.52 1.6552 7.2 (1,-1,3)
55.52 1.6552 2.4 (4,2,3)
56.13 1.6386 4.6 (2,0,-1)
56.13 1.6386 4.6 (1,3,1)
58.63 1.5745 5.0 (3,2,-1)
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Energy Properties

Formation Energy/atom
-0.76820
eV/atom
Energy/atom
-27.94945
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9495
eV/atom
Volume/atom
14.06
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
1.1259
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.007280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3421
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1583
J/mol·K
Ω Parameter
0.8843
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.413%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3957
smaller = more stable mixing
VEC
5.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.634
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9681
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3244812
Reference Citation

The crystal structure and related material properties of Ce2B4Ir3Ru2 were obtained from the Materials Project database (MP-ID: mp-3244812, 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_Ce2B4Ir3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52629006
_cell_length_b   6.37554966
_cell_length_c   5.59660684
_cell_angle_alpha   77.59962511
_cell_angle_beta   55.82663179
_cell_angle_gamma   46.57376088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2B4Ir3Ru2
_chemical_formula_sum   'Ce2 B4 Ir3 Ru2'
_cell_volume   154.65883934
_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  0.86812453  0.86812353  0.13187647  1.0
  Ce  Ce1  1  0.13187547  0.13187547  0.86812453  1.0
  B  B2  1  0.46607349  0.79179701  0.20820299  1.0
  B  B3  1  0.20820299  0.53392551  0.46607449  1.0
  B  B4  1  0.79179701  0.46607349  0.53392651  1.0
  B  B5  1  0.53392651  0.20820199  0.79179801  1.0
  Ir  Ir6  1  0.24999900  0.25000000  0.25000000  1.0
  Ir  Ir7  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir8  1  0.75000000  0.75000000  0.75000000  1.0
  Ru  Ru9  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru10  1  0.00000000  0.00000000  0.50000000  1.0
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