Basic Information
Formula
SmSi3Ni
MP-ID
mp-10283
Elements
3
Sites
10
Density
5.8093
g/cm³
Volume
167.68
ų
Cell a
3.9569
Å
Cell b
4.0157
Å
Cell c
10.7365
Å
α Angle
90.00
°
β Angle
100.61
°
γ Angle
90.00
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.38 | 10.5530 | 48.4 | (0,0,1) |
| 16.80 | 5.2765 | 55.2 | (0,0,2) |
| 22.14 | 4.0157 | 8.4 | (0,1,0) |
| 23.71 | 3.7531 | 20.5 | (0,1,1) |
| 25.32 | 3.5177 | 10.8 | (0,0,3) |
| 25.83 | 3.4491 | 21.5 | (1,0,1) |
| 25.84 | 3.4485 | 21.5 | (1,0,-2) |
| 27.92 | 3.1955 | 2.8 | (0,1,2) |
| 30.97 | 2.8872 | 18.7 | (1,0,2) |
| 30.98 | 2.8866 | 18.7 | (1,0,-3) |
| 32.04 | 2.7937 | 13.7 | (1,1,0) |
| 32.04 | 2.7936 | 13.6 | (1,1,-1) |
| 33.88 | 2.6460 | 79.3 | (0,1,3) |
| 33.98 | 2.6383 | 9.6 | (0,0,4) |
| 34.27 | 2.6165 | 99.9 | (1,1,1) |
| 34.28 | 2.6162 | 100.0 | (1,1,-2) |
| 37.50 | 2.3985 | 6.2 | (1,0,3) |
| 37.51 | 2.3980 | 6.2 | (1,0,-4) |
| 38.40 | 2.3442 | 4.1 | (1,1,2) |
| 38.41 | 2.3439 | 4.1 | (1,1,-3) |
| 40.93 | 2.2050 | 19.7 | (0,1,4) |
| 42.85 | 2.1106 | 1.1 | (0,0,5) |
| 43.97 | 2.0591 | 7.1 | (1,1,3) |
| 43.98 | 2.0588 | 7.0 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.67614
eV/atom
Energy/atom
-6.03107
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.3008
eV/atom
Volume/atom
16.77
ų
c/a Ratio
2.7134
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
Elastic data not available
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
0.6694
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.181%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2930
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.200
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-10283
Reference Citation
The crystal structure and related material properties of SmSi3Ni were obtained from the Materials Project database (MP-ID: mp-10283, 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_SmSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95688449
_cell_length_b 4.01565305
_cell_length_c 10.73646350
_cell_angle_alpha 90.00000091
_cell_angle_beta 100.60721444
_cell_angle_gamma 89.99999978
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSi3Ni
_chemical_formula_sum 'Sm2 Si6 Ni2'
_cell_volume 167.68164444
_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 0.33177628 0.50000001 0.66333518 1.0
Sm Sm1 1 0.66823527 0.50000004 0.33668705 1.0
Si Si2 1 0.44418457 0.00000005 0.88855835 1.0
Si Si3 1 0.55580986 1.00000002 0.11143026 1.0
Si Si4 1 0.21737637 0.00000003 0.43466225 1.0
Si Si5 1 0.78262703 1.00000001 0.56534511 1.0
Si Si6 1 0.94391168 0.49999999 0.88847863 1.0
Si Si7 1 0.05608180 0.50000001 0.11151114 1.0
Ni Ni8 1 0.10850738 0.99999990 0.21705756 1.0
Ni Ni9 1 0.89148977 -0.00000007 0.78293446 1.0
