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
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
1.2037
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.
-
GPa
Ductility
Brittle
Anisotropy
0.847
Lame λ
74.374
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429
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
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
3D Crystal Structure Rendering
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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
