Basic Information
Formula
CeScSi
MP-ID
mp-10087
Elements
3
Sites
6
Density
4.9593
g/cm³
Volume
142.74
ų
Cell a
8.4868
Å
Cell b
8.4868
Å
Cell c
8.4868
Å
α Angle
151.07
°
β Angle
151.07
°
γ Angle
41.38
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 11.14 | 7.9395 | 20.5 | (1,1,-1) |
| 21.69 | 4.0966 | 18.8 | (1,0,-1) |
| 26.94 | 3.3093 | 100.0 | (2,1,-2) |
| 29.80 | 2.9982 | 43.8 | (1,-1,0) |
| 31.91 | 2.8049 | 84.0 | (2,0,-1) |
| 33.87 | 2.6465 | 28.8 | (3,3,-3) |
| 35.31 | 2.5419 | 63.6 | (3,2,-3) |
| 37.59 | 2.3925 | 32.6 | (3,1,-2) |
| 42.65 | 2.1201 | 48.5 | (1,-1,1) |
| 44.22 | 2.0483 | 3.7 | (2,0,-2) |
| 45.71 | 1.9849 | 1.4 | (4,4,-4) |
| 45.73 | 1.9841 | 11.2 | (4,2,-3) |
| 48.34 | 1.8829 | 4.9 | (2,-1,-1) |
| 51.17 | 1.7852 | 34.8 | (3,0,-2) |
| 55.52 | 1.6551 | 19.9 | (5,3,-4) |
| 55.54 | 1.6546 | 27.0 | (4,2,-4) |
| 56.49 | 1.6289 | 15.7 | (5,4,-5) |
| 56.52 | 1.6281 | 32.4 | (4,1,-3) |
| 58.09 | 1.5879 | 1.4 | (5,5,-5) |
| 61.89 | 1.4991 | 15.6 | (2,-2,0) |
| 63.11 | 1.4731 | 1.4 | (3,-1,-1) |
| 64.29 | 1.4490 | 2.1 | (5,3,-5) |
| 68.69 | 1.3665 | 12.3 | (6,5,-6) |
| 68.74 | 1.3655 | 7.1 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-0.58446
eV/atom
Energy/atom
-17.58876
eV/atom
Energy above Hull
0.0677
eV/atom
Uncorrected Energy
-6.4367
eV/atom
Volume/atom
23.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5855
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.025120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3624
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.259%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3262
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.383
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10087
Reference Citation
The crystal structure and related material properties of CeScSi were obtained from the Materials Project database (MP-ID: mp-10087, 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_CeScSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48675731
_cell_length_b 8.48675731
_cell_length_c 8.48675731
_cell_angle_alpha 151.06745933
_cell_angle_beta 151.06745933
_cell_angle_gamma 41.37671030
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeScSi
_chemical_formula_sum 'Ce2 Sc2 Si2'
_cell_volume 142.74345182
_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 0.67894600 0.67894600 0.00000000 1.0
Ce Ce1 1 0.32105400 0.32105400 0.00000000 1.0
Sc Sc2 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.50000000 1.0
Si Si4 1 0.87710000 0.87710000 0.00000000 1.0
Si Si5 1 0.12290000 0.12290000 0.00000000 1.0
