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CeSiHRu

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-604496 · Space group: P4/nmm (#129)

Basic Information

Formula
CeSiHRu
MP-ID
mp-604496
Elements
4
Sites
8
Density
7.1231
g/cm³
Volume
126.02
ų
Cell a
4.1748
Å
Cell b
4.1748
Å
Cell c
7.2304
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
No
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
12.24 7.2304 30.0 (0,0,1)
24.62 3.6154 81.2 (1,0,1)
30.28 2.9520 10.3 (1,1,0)
32.77 2.7330 100.0 (1,1,1)
32.77 2.7329 86.6 (1,0,2)
37.31 2.4101 33.3 (0,0,3)
39.41 2.2865 92.8 (1,1,2)
43.35 2.0874 71.2 (2,0,0)
45.21 2.0055 4.1 (2,0,1)
50.49 1.8077 23.9 (2,1,1)
55.39 1.6589 38.2 (2,1,2)
55.39 1.6588 20.6 (1,0,4)
58.50 1.5779 35.9 (2,0,3)
60.01 1.5416 23.6 (1,1,4)
62.97 1.4760 23.1 (2,2,0)
64.43 1.4462 1.4 (2,2,1)
68.69 1.3665 4.7 (3,0,1)
68.69 1.3664 3.8 (1,0,5)
71.46 1.3202 1.9 (3,1,0)
72.83 1.2987 19.4 (3,1,1)
72.83 1.2987 8.4 (3,0,2)
72.83 1.2987 18.2 (2,1,4)
72.83 1.2986 11.9 (1,1,5)
75.54 1.2587 16.7 (2,2,3)
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Energy Properties

Formation Energy/atom
-0.74367
eV/atom
Energy/atom
-6.75163
eV/atom
Energy above Hull
0.0429
eV/atom
Uncorrected Energy
-6.7516
eV/atom
Volume/atom
15.75
ų
c/a Ratio
1.7319

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5753
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012500
μB/ų

Elastic Properties

KVRH
84.663
GPa
GVRH
65.472
GPa
Young's Modulus E
156.161
GPa
Poisson Ratio ν
0.193
Pugh Ratio K/G
1.293
Vickers Hardness Est.
14.093
GPa
Ductility
Ductile
Anisotropy
0.788
Lame λ
41.015
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.8743
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.154%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4417
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.719
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7880
Homogeneous Poisson ν
0.1930
Debye Temperature
397.6
K
Sound Velocity
3,344.4
m/s
Homogeneity
0.1930

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-604496
Reference Citation

The crystal structure and related material properties of CeSiHRu were obtained from the Materials Project database (MP-ID: mp-604496, 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_CeSiHRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17474600
_cell_length_b   4.17474600
_cell_length_c   7.23040900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSiHRu
_chemical_formula_sum   'Ce2 Si2 H2 Ru2'
_cell_volume   126.01521337
_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  0.50000000  0.00000000  0.66962100  1.0
  Ce  Ce1  1  0.00000000  0.50000000  0.33037900  1.0
  Si  Si2  1  0.50000000  0.00000000  0.16298200  1.0
  Si  Si3  1  0.00000000  0.50000000  0.83701800  1.0
  H  H4  1  0.00000000  0.00000000  0.50000000  1.0
  H  H5  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru6  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru7  1  0.50000000  0.50000000  0.00000000  1.0
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