Basic Information
Formula
SmCoSi
MP-ID
mp-1019108
Elements
3
Sites
6
Density
7.1506
g/cm³
Volume
110.25
ų
Cell a
4.0276
Å
Cell b
4.0276
Å
Cell c
6.7964
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 13.03 | 6.7964 | 5.1 | (0,0,1) |
| 25.71 | 3.4649 | 100.0 | (1,0,1) |
| 26.22 | 3.3982 | 6.8 | (0,0,2) |
| 31.41 | 2.8480 | 31.9 | (1,1,0) |
| 34.13 | 2.6267 | 42.2 | (1,1,1) |
| 34.53 | 2.5972 | 61.1 | (1,0,2) |
| 39.79 | 2.2655 | 18.3 | (0,0,3) |
| 41.36 | 2.1828 | 75.9 | (1,1,2) |
| 45.02 | 2.0138 | 50.2 | (2,0,0) |
| 45.96 | 1.9745 | 5.4 | (1,0,3) |
| 51.55 | 1.7729 | 2.9 | (1,1,3) |
| 52.56 | 1.7411 | 29.2 | (2,1,1) |
| 52.85 | 1.7325 | 4.2 | (2,0,2) |
| 57.95 | 1.5915 | 27.3 | (2,1,2) |
| 59.00 | 1.5655 | 24.2 | (1,0,4) |
| 61.62 | 1.5051 | 19.6 | (2,0,3) |
| 63.79 | 1.4591 | 2.7 | (1,1,4) |
| 65.56 | 1.4240 | 15.9 | (2,2,0) |
| 66.29 | 1.4099 | 3.6 | (2,1,3) |
| 71.65 | 1.3171 | 5.7 | (3,0,1) |
| 71.89 | 1.3133 | 1.8 | (2,2,2) |
| 72.83 | 1.2986 | 1.0 | (2,0,4) |
| 74.50 | 1.2737 | 5.7 | (3,1,0) |
| 76.02 | 1.2519 | 7.5 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.66728
eV/atom
Energy/atom
-6.42639
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9309
eV/atom
Volume/atom
18.37
ų
c/a Ratio
1.6874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8147
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007390
μB/ų
Elastic Properties
KVRH
104.084
GPa
GVRH
55.758
GPa
Young's Modulus E
141.930
GPa
Poisson Ratio ν
0.273
Pugh Ratio K/G
1.867
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.924
Lame λ
66.912
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 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
0.9395
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3395
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.556
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-1019108
Reference Citation
The crystal structure and related material properties of SmCoSi were obtained from the Materials Project database (MP-ID: mp-1019108, 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_SmCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02764459
_cell_length_b 4.02764459
_cell_length_c 6.79635232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoSi
_chemical_formula_sum 'Sm2 Co2 Si2'
_cell_volume 110.24989004
_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
Sm Sm0 1 0.75000000 0.75000000 0.31163392 1.0
Sm Sm1 1 0.25000000 0.25000000 0.68836608 1.0
Co Co2 1 0.75000000 0.25000000 -0.00000000 1.0
Co Co3 1 0.25000000 0.75000000 -0.00000000 1.0
Si Si4 1 0.75000000 0.75000000 0.82911682 1.0
Si Si5 1 0.25000000 0.25000000 0.17088318 1.0
