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Ce2Re2Si2C

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025285 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Re2Si2C
MP-ID
mp-1025285
Elements
4
Sites
7
Density
9.3695
g/cm³
Volume
127.75
ų
Cell a
5.9392
Å
Cell b
5.9392
Å
Cell c
7.1488
Å
α Angle
53.71
°
β Angle
53.71
°
γ Angle
40.80
°
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
15.99 5.5431 36.2 (0,0,1)
16.21 5.4691 1.3 (1,1,1)
20.58 4.3164 8.4 (1,1,0)
23.84 3.7330 6.8 (1,0,0)
24.85 3.5826 21.6 (1,0,1)
24.91 3.5741 7.0 (1,1,2)
32.30 2.7715 1.9 (0,0,2)
32.37 2.7661 4.7 (1,0,-1)
32.59 2.7475 97.1 (2,1,1)
32.75 2.7345 14.6 (2,2,2)
33.41 2.6822 40.9 (1,1,-1)
33.74 2.6569 10.7 (2,2,1)
34.64 2.5893 100.0 (1,0,2)
38.08 2.3629 27.5 (2,1,0)
39.08 2.3049 7.1 (1,1,3)
39.37 2.2888 30.7 (2,2,3)
43.73 2.0701 31.8 (1,-1,0)
43.84 2.0651 1.7 (2,1,3)
45.80 1.9814 4.0 (1,0,-2)
46.30 1.9610 3.5 (3,2,2)
46.85 1.9392 4.8 (1,-1,1)
48.65 1.8716 6.4 (1,0,3)
48.79 1.8665 1.9 (2,0,0)
49.01 1.8588 4.9 (1,1,-2)
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Energy Properties

Formation Energy/atom
-0.55274
eV/atom
Energy/atom
-8.67442
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.3475
eV/atom
Volume/atom
18.25
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
1.8053
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014130
μB/ų

Elastic Properties

KVRH
114.211
GPa
GVRH
59.756
GPa
Young's Modulus E
152.646
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.911
Vickers Hardness Est.
7.258
GPa
Ductility
Brittle
Anisotropy
0.847
Lame λ
74.374
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.5615
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4661
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.464
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8470
Homogeneous Poisson ν
0.2770
Debye Temperature
318.0
K
Sound Velocity
2,812.9
m/s
Homogeneity
0.2770

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025285
Reference Citation

The crystal structure and related material properties of Ce2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025285, 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_Ce2Re2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93919113
_cell_length_b   5.93919113
_cell_length_c   7.14877269
_cell_angle_alpha   53.70909574
_cell_angle_beta   53.70909574
_cell_angle_gamma   40.79613821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Re2Si2C
_chemical_formula_sum   'Ce2 Re2 Si2 C1'
_cell_volume   127.75119155
_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  0.42995261  0.42995261  0.29966001  1.0
  Ce  Ce1  1  0.57004739  0.57004739  0.70033999  1.0
  Re  Re2  1  0.79441599  0.79441599  0.09201831  1.0
  Re  Re3  1  0.20558401  0.20558401  0.90798169  1.0
  Si  Si4  1  0.84956133  0.84956133  0.70231514  1.0
  Si  Si5  1  0.15043867  0.15043867  0.29768486  1.0
  C  C6  1  0.00000000  0.00000000  -0.00000000  1.0
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