Basic Information
Formula
SmCoSi3
MP-ID
mp-972659
Elements
3
Sites
5
Density
6.1336
g/cm³
Volume
79.47
ų
Cell a
5.5747
Å
Cell b
5.5747
Å
Cell c
5.5747
Å
α Angle
137.05
°
β Angle
137.05
°
γ Angle
62.37
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 18.60 | 4.7692 | 21.6 | (1,1,-1) |
| 23.71 | 3.7529 | 61.9 | (1,0,0) |
| 30.98 | 2.8865 | 57.2 | (0,0,1) |
| 35.80 | 2.5084 | 100.0 | (2,1,-1) |
| 36.38 | 2.4694 | 90.6 | (1,1,0) |
| 37.72 | 2.3846 | 13.5 | (2,2,-2) |
| 44.38 | 2.0411 | 55.1 | (1,-1,1) |
| 48.52 | 1.8764 | 8.1 | (2,0,0) |
| 49.59 | 1.8384 | 7.5 | (2,2,-1) |
| 50.93 | 1.7930 | 16.7 | (1,0,1) |
| 52.98 | 1.7283 | 23.2 | (3,2,-2) |
| 58.02 | 1.5897 | 2.5 | (3,3,-3) |
| 58.28 | 1.5832 | 47.6 | (2,1,0) |
| 59.63 | 1.5506 | 14.3 | (3,1,-1) |
| 64.57 | 1.4432 | 17.6 | (0,0,2) |
| 67.23 | 1.3925 | 19.6 | (3,3,-2) |
| 67.85 | 1.3814 | 3.0 | (1,1,1) |
| 69.82 | 1.3471 | 3.3 | (2,-1,1) |
| 71.53 | 1.3190 | 18.8 | (3,2,-1) |
| 73.23 | 1.2925 | 5.3 | (4,3,-3) |
| 73.34 | 1.2909 | 9.2 | (1,-1,2) |
| 75.86 | 1.2542 | 4.3 | (4,2,-2) |
| 76.09 | 1.2510 | 10.6 | (3,0,0) |
| 76.44 | 1.2460 | 20.9 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.62315
eV/atom
Energy/atom
-6.24874
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4861
eV/atom
Volume/atom
15.89
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
136.209
GPa
GVRH
72.161
GPa
Young's Modulus E
183.991
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.888
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.016
Lame λ
88.102
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.7688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.107%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2901
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.800
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972659
Reference Citation
The crystal structure and related material properties of SmCoSi3 were obtained from the Materials Project database (MP-ID: mp-972659, 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_SmCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57469554
_cell_length_b 5.57469554
_cell_length_c 5.57469554
_cell_angle_alpha 137.04593830
_cell_angle_beta 137.04593830
_cell_angle_gamma 62.36737665
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCoSi3
_chemical_formula_sum 'Sm1 Co1 Si3'
_cell_volume 79.47229952
_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
Sm Sm0 1 0.00406354 0.00406354 -0.00000000 1.0
Co Co1 1 0.66095840 0.66095840 0.00000000 1.0
Si Si2 1 0.76119389 0.26119389 0.50000000 1.0
Si Si3 1 0.26119389 0.76119389 0.50000000 1.0
Si Si4 1 0.42759029 0.42759029 -0.00000000 1.0
