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Ce2Zn4Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-606377 · Space group: P4/nmm (#129)

Basic Information

Formula
Ce2Zn4Ru
MP-ID
mp-606377
Elements
3
Sites
14
Density
8.0844
g/cm³
Volume
264.12
ų
Cell a
5.1744
Å
Cell b
7.1445
Å
Cell c
7.1445
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.56 5.0519 7.4 (0,1,1)
21.20 4.1908 1.7 (1,1,0)
24.93 3.5722 34.9 (0,2,0)
30.41 2.9397 16.1 (1,2,0)
32.95 2.7186 84.1 (1,2,1)
34.67 2.5872 3.3 (2,0,0)
35.54 2.5260 100.0 (0,2,2)
36.95 2.4326 9.6 (2,1,0)
39.12 2.3028 98.7 (2,1,1)
39.90 2.2593 25.3 (0,3,1)
41.75 2.1634 77.1 (1,3,0)
43.17 2.0954 33.9 (2,2,0)
51.14 1.7861 16.8 (0,4,0)
52.20 1.7522 1.9 (2,3,0)
53.10 1.7248 1.7 (3,0,0)
53.87 1.7018 35.7 (2,3,1)
54.34 1.6884 1.2 (1,4,0)
54.49 1.6840 2.6 (0,3,3)
55.96 1.6431 9.0 (1,4,1)
56.37 1.6323 1.4 (3,1,1)
57.56 1.6013 1.2 (1,3,3)
57.71 1.5976 30.0 (0,4,2)
58.69 1.5731 8.1 (2,3,2)
59.52 1.5532 5.7 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.37998
eV/atom
Energy/atom
-4.12101
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9400
eV/atom
Volume/atom
18.87
ų
c/a Ratio
1.3807

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.1156
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.3872
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.507%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3437
smaller = more stable mixing
VEC
8.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.027
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.727
Family
Zn-based Alloy
Matrix Element
Zn · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-606377
Reference Citation

The crystal structure and related material properties of Ce2Zn4Ru were obtained from the Materials Project database (MP-ID: mp-606377, 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_Ce2Zn4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17441186
_cell_length_b   7.14448390
_cell_length_c   7.14448390
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Zn4Ru
_chemical_formula_sum   'Ce4 Zn8 Ru2'
_cell_volume   264.12086896
_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  0.78287147  0.25000000  0.25000000  1.0
  Ce  Ce1  1  0.00002171  0.75000000  0.25000000  1.0
  Ce  Ce2  1  0.21712956  0.75000000  0.75000000  1.0
  Ce  Ce3  1  0.00002171  0.25000000  0.75000000  1.0
  Zn  Zn4  1  0.29488204  0.43348481  0.43348481  1.0
  Zn  Zn5  1  0.29488204  0.43348481  0.06651519  1.0
  Zn  Zn6  1  0.29488204  0.06651519  0.06651519  1.0
  Zn  Zn7  1  0.70514418  0.93348597  0.56651403  1.0
  Zn  Zn8  1  0.29488204  0.06651519  0.43348481  1.0
  Zn  Zn9  1  0.70514418  0.93348597  0.93348597  1.0
  Zn  Zn10  1  0.70514418  0.56651403  0.93348597  1.0
  Zn  Zn11  1  0.70514418  0.56651403  0.56651403  1.0
  Ru  Ru12  1  0.49992484  0.25000000  0.75000000  1.0
  Ru  Ru13  1  0.49992484  0.75000000  0.25000000  1.0
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