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Sm3Si

Traditional Materials TRA

MP-ID: mp-983479 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Sm3Si
MP-ID
mp-983479
Elements
2
Sites
8
Density
7.5266
g/cm³
Volume
211.43
ų
Cell a
6.9356
Å
Cell b
6.9356
Å
Cell c
5.0753
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.94 3.8767 44.5 (1,0,-1,1)
25.69 3.4678 12.3 (2,-1,-1,0)
29.75 3.0032 37.9 (2,0,-2,0)
34.71 2.5846 50.0 (2,-2,0,1)
34.71 2.5846 100.0 (2,0,-2,1)
35.37 2.5376 33.4 (0,0,0,2)
39.70 2.2702 12.9 (3,-1,-2,0)
43.68 2.0724 1.8 (3,-1,-2,1)
44.23 2.0479 6.0 (2,-1,-1,2)
45.29 2.0022 1.3 (3,-3,0,0)
45.29 2.0022 2.5 (3,0,-3,0)
46.87 1.9383 21.6 (2,0,-2,2)
48.90 1.8625 7.5 (3,0,-3,1)
52.80 1.7339 27.2 (4,-2,-2,0)
54.21 1.6920 7.0 (3,-1,-2,2)
54.21 1.6920 3.5 (2,1,-3,2)
56.51 1.6284 4.0 (1,0,-1,3)
58.30 1.5828 4.0 (4,-1,-3,1)
58.74 1.5718 3.5 (3,0,-3,2)
61.78 1.5016 1.3 (4,-4,0,0)
61.78 1.5016 2.6 (4,0,-4,0)
63.07 1.4740 26.5 (2,0,-2,3)
64.74 1.4399 21.2 (4,0,-4,1)
65.16 1.4316 19.2 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
-0.30662
eV/atom
Energy/atom
-24.79975
eV/atom
Energy above Hull
0.1599
eV/atom
Uncorrected Energy
-5.1411
eV/atom
Volume/atom
26.43
ų
c/a Ratio
0.7318

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Sm · 0.750

Related Tasks

Related computation task IDs (5)
aaadojij aaadvsjt aaaeddlw aaaeqhhx aaafbgbi

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-983479
Reference Citation

The crystal structure and related material properties of Sm3Si were obtained from the Materials Project database (MP-ID: mp-983479, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Sm3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93564049
_cell_length_b   6.93564049
_cell_length_c   5.07528500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Si
_chemical_formula_sum   'Sm6 Si2'
_cell_volume   211.42882340
_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  0.17992400  0.35984800  0.25000000  1.0
  Sm  Sm1  1  0.64015200  0.82007600  0.25000000  1.0
  Sm  Sm2  1  0.17992400  0.82007600  0.25000000  1.0
  Sm  Sm3  1  0.82007600  0.64015200  0.75000000  1.0
  Sm  Sm4  1  0.35984800  0.17992400  0.75000000  1.0
  Sm  Sm5  1  0.82007600  0.17992400  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0
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