Basic Information
Formula
CeSi2Ru
MP-ID
mp-1025521
Elements
3
Sites
8
Density
6.6753
g/cm³
Volume
147.94
ų
Cell a
4.1067
Å
Cell b
4.4677
Å
Cell c
8.2718
Å
α Angle
102.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 10.97 | 8.0633 | 34.1 | (0,0,1) |
| 20.39 | 4.3551 | 2.1 | (0,1,0) |
| 20.91 | 4.2487 | 28.4 | (0,1,-1) |
| 22.05 | 4.0317 | 11.2 | (0,0,2) |
| 24.32 | 3.6594 | 13.6 | (1,0,1) |
| 25.32 | 3.5178 | 2.0 | (0,1,1) |
| 29.91 | 2.9878 | 59.2 | (1,1,0) |
| 30.27 | 2.9528 | 100.0 | (1,1,-1) |
| 31.09 | 2.8770 | 79.2 | (1,0,2) |
| 33.34 | 2.6878 | 10.6 | (0,0,3) |
| 33.49 | 2.6759 | 56.6 | (0,1,2) |
| 33.54 | 2.6716 | 80.8 | (1,1,1) |
| 34.52 | 2.5983 | 20.2 | (1,1,-2) |
| 35.10 | 2.5563 | 72.9 | (0,1,-3) |
| 40.09 | 2.2489 | 65.7 | (1,0,3) |
| 40.22 | 2.2420 | 5.6 | (1,1,2) |
| 40.43 | 2.2313 | 44.5 | (0,2,-1) |
| 41.47 | 2.1776 | 3.7 | (0,2,0) |
| 42.56 | 2.1243 | 2.2 | (0,2,-2) |
| 44.10 | 2.0533 | 53.7 | (2,0,0) |
| 45.15 | 2.0081 | 3.7 | (0,1,-4) |
| 45.51 | 1.9933 | 13.8 | (0,2,1) |
| 45.59 | 1.9898 | 1.8 | (2,0,1) |
| 46.31 | 1.9606 | 11.3 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.82181
eV/atom
Energy/atom
-7.33731
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3266
eV/atom
Volume/atom
18.49
ų
c/a Ratio
2.0142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.8063
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.012210
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5438
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.158%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4003
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025521
Reference Citation
The crystal structure and related material properties of CeSi2Ru were obtained from the Materials Project database (MP-ID: mp-1025521, 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_CeSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10668427
_cell_length_b 4.46771344
_cell_length_c 8.27177992
_cell_angle_alpha 102.89070141
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Ru
_chemical_formula_sum 'Ce2 Si4 Ru2'
_cell_volume 147.94148145
_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 0.75000000 0.59637435 0.20125467 1.0
Ce Ce1 1 0.25000000 0.40362160 0.79873194 1.0
Si Si2 1 0.75000000 0.96066899 0.90892089 1.0
Si Si3 1 0.25000000 0.03932991 0.09104689 1.0
Si Si4 1 0.75000000 0.33200916 0.50563572 1.0
Si Si5 1 0.25000000 0.66801879 0.49439959 1.0
Ru Ru6 1 0.75000000 0.88441823 0.61232385 1.0
Ru Ru7 1 0.25000000 0.11556098 0.38768644 1.0
