Basic Information
Formula
CeFeSi2
MP-ID
mp-1025523
Elements
3
Sites
8
Density
6.2138
g/cm³
Volume
134.76
ų
Cell a
8.6053
Å
Cell b
8.6053
Å
Cell c
3.9994
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.93
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 10.57 | 8.3664 | 4.1 | (1,-1,0) |
| 21.24 | 4.1832 | 37.5 | (2,-2,0) |
| 22.71 | 3.9155 | 15.6 | (1,0,0) |
| 24.67 | 3.6083 | 27.4 | (1,-1,1) |
| 27.31 | 3.2651 | 3.7 | (2,-1,0) |
| 30.93 | 2.8908 | 18.9 | (2,-2,1) |
| 31.99 | 2.7979 | 75.1 | (1,0,1) |
| 32.10 | 2.7888 | 2.3 | (3,-3,0) |
| 34.86 | 2.5739 | 68.3 | (3,-2,0) |
| 35.49 | 2.5293 | 100.0 | (2,-1,1) |
| 39.39 | 2.2876 | 40.6 | (3,-3,1) |
| 41.73 | 2.1644 | 19.2 | (3,-2,1) |
| 43.26 | 2.0916 | 3.0 | (4,-4,0) |
| 45.02 | 2.0137 | 32.1 | (1,1,0) |
| 45.35 | 1.9997 | 31.4 | (0,0,2) |
| 49.16 | 1.8534 | 17.5 | (4,-4,1) |
| 50.29 | 1.8144 | 8.0 | (3,-1,0) |
| 50.59 | 1.8042 | 7.8 | (2,-2,2) |
| 51.30 | 1.7809 | 4.0 | (1,0,2) |
| 52.01 | 1.7584 | 7.9 | (2,0,1) |
| 53.75 | 1.7053 | 1.3 | (2,-1,2) |
| 54.35 | 1.6880 | 24.7 | (5,-4,0) |
| 54.87 | 1.6733 | 1.0 | (5,-5,0) |
| 55.62 | 1.6523 | 6.8 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.58991
eV/atom
Energy/atom
-6.90431
eV/atom
Energy above Hull
0.0622
eV/atom
Uncorrected Energy
-6.9398
eV/atom
Volume/atom
16.84
ų
c/a Ratio
0.4648
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0034
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.3645
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.833%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3289
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.076
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-1025523
Reference Citation
The crystal structure and related material properties of CeFeSi2 were obtained from the Materials Project database (MP-ID: mp-1025523, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CeFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60530178
_cell_length_b 8.60530178
_cell_length_c 3.99941400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.93421676
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeFeSi2
_chemical_formula_sum 'Ce2 Fe2 Si4'
_cell_volume 134.75738162
_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 0.61058200 0.38941800 0.25000000 1.0
Ce Ce1 1 0.38941800 0.61058200 0.75000000 1.0
Fe Fe2 1 0.82474600 0.17525400 0.25000000 1.0
Fe Fe3 1 0.17525400 0.82474600 0.75000000 1.0
Si Si4 1 0.95990400 0.04009600 0.25000000 1.0
Si Si5 1 0.04009600 0.95990400 0.75000000 1.0
Si Si6 1 0.25021800 0.74978200 0.25000000 1.0
Si Si7 1 0.74978200 0.25021800 0.75000000 1.0
