Basic Information
Formula
SmFeSi
MP-ID
mp-1019100
Elements
3
Sites
6
Density
7.0312
g/cm³
Volume
110.66
ų
Cell a
4.0428
Å
Cell b
4.0428
Å
Cell c
6.7709
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 |
|---|---|---|---|
| 13.08 | 6.7709 | 4.9 | (0,0,1) |
| 25.66 | 3.4711 | 100.0 | (1,0,1) |
| 26.33 | 3.3855 | 7.3 | (0,0,2) |
| 31.29 | 2.8587 | 33.1 | (1,1,0) |
| 34.04 | 2.6336 | 37.4 | (1,1,1) |
| 34.56 | 2.5956 | 58.6 | (1,0,2) |
| 39.95 | 2.2570 | 16.6 | (0,0,3) |
| 41.34 | 2.1842 | 72.0 | (1,1,2) |
| 44.84 | 2.0214 | 48.3 | (2,0,0) |
| 46.06 | 1.9707 | 6.7 | (1,0,3) |
| 51.60 | 1.7714 | 3.0 | (1,1,3) |
| 52.38 | 1.7468 | 29.3 | (2,1,1) |
| 52.74 | 1.7356 | 4.7 | (2,0,2) |
| 57.81 | 1.5948 | 26.3 | (2,1,2) |
| 59.17 | 1.5614 | 22.8 | (1,0,4) |
| 61.59 | 1.5058 | 18.0 | (2,0,3) |
| 63.91 | 1.4565 | 2.2 | (1,1,4) |
| 65.28 | 1.4293 | 15.3 | (2,2,0) |
| 66.23 | 1.4111 | 4.5 | (2,1,3) |
| 71.36 | 1.3217 | 5.8 | (3,0,1) |
| 71.67 | 1.3168 | 2.0 | (2,2,2) |
| 74.17 | 1.2784 | 6.0 | (3,1,0) |
| 75.71 | 1.2562 | 6.6 | (3,1,1) |
| 76.01 | 1.2521 | 5.9 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.57300
eV/atom
Energy/atom
-6.77764
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.0994
eV/atom
Volume/atom
18.44
ų
c/a Ratio
1.6748
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0011
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
84.808
GPa
GVRH
49.211
GPa
Young's Modulus E
123.706
GPa
Poisson Ratio ν
0.257
Pugh Ratio K/G
1.723
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.150
Lame λ
52.001
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
0.9479
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.139%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3289
smaller = more stable mixing
VEC
6.000
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-1019100
Reference Citation
The crystal structure and related material properties of SmFeSi were obtained from the Materials Project database (MP-ID: mp-1019100, 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_SmFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04277470
_cell_length_b 4.04277470
_cell_length_c 6.77093068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmFeSi
_chemical_formula_sum 'Sm2 Fe2 Si2'
_cell_volume 110.66427571
_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 0.31006406 1.0
Sm Sm1 1 0.25000000 0.25000000 0.68993594 1.0
Fe Fe2 1 0.75000000 0.25000000 -0.00000000 1.0
Fe Fe3 1 0.25000000 0.75000000 -0.00000000 1.0
Si Si4 1 0.75000000 0.75000000 0.83480422 1.0
Si Si5 1 0.25000000 0.25000000 0.16519578 1.0
