Sm3S4
Traditional Materials TRAMP-ID: mp-673636 · Space group: I-43d (#220)
Basic Information
Formula
Sm3S4
MP-ID
mp-673636
Elements
2
Sites
14
Density
3.9923
g/cm³
Volume
481.94
ų
Cell a
8.5547
Å
Cell b
8.5547
Å
Cell c
8.5547
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.04 | 4.0327 | 100.0 | (1,1,0) |
| 28.58 | 3.1237 | 18.6 | (2,1,-1) |
| 33.96 | 2.6400 | 22.9 | (2,1,0) |
| 36.38 | 2.4695 | 5.4 | (2,2,-2) |
| 40.85 | 2.2088 | 23.8 | (3,1,-1) |
| 42.95 | 2.1060 | 23.1 | (2,1,1) |
| 44.96 | 2.0164 | 10.4 | (2,2,0) |
| 46.90 | 1.9373 | 23.7 | (3,1,0) |
| 50.61 | 1.8035 | 5.5 | (3,2,-1) |
| 57.51 | 1.6024 | 18.6 | (3,2,0) |
| 60.77 | 1.5242 | 9.8 | (4,1,0) |
| 63.92 | 1.4565 | 2.4 | (4,2,-1) |
| 65.46 | 1.4258 | 3.7 | (2,2,2) |
| 68.50 | 1.3699 | 5.2 | (5,1,-1) |
| 69.99 | 1.3442 | 11.7 | (4,1,1) |
| 71.47 | 1.3200 | 3.4 | (4,2,0) |
| 72.93 | 1.2971 | 3.1 | (5,2,-2) |
| 75.83 | 1.2545 | 6.3 | (5,1,0) |
| 77.27 | 1.2348 | 2.1 | (4,4,-4) |
| 81.53 | 1.1807 | 5.0 | (4,2,1) |
| 82.94 | 1.1642 | 1.1 | (4,4,-2) |
| 84.34 | 1.1483 | 9.2 | (4,3,0) |
| 87.14 | 1.1185 | 1.6 | (5,2,0) |
Energy Properties
Formation Energy/atom
-1.92321
eV/atom
Energy/atom
-6.30969
eV/atom
Energy above Hull
0.4170
eV/atom
Uncorrected Energy
-6.0223
eV/atom
Volume/atom
34.42
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
1.6790
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.003480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Binary Alloy
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673636
Reference Citation
The crystal structure and related material properties of Sm3S4 were obtained from the Materials Project database (MP-ID: mp-673636, 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_Sm3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55468901
_cell_length_b 8.55468901
_cell_length_c 8.55468901
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3S4
_chemical_formula_sum 'Sm6 S8'
_cell_volume 481.93757392
_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 0.25000000 0.12500000 0.87500000 1.0
Sm Sm1 1 0.62500000 0.75000000 0.37500000 1.0
Sm Sm2 1 0.75000000 0.37500000 0.62500000 1.0
Sm Sm3 1 0.87500000 0.25000000 0.12500000 1.0
Sm Sm4 1 0.12500000 0.87500000 0.25000000 1.0
Sm Sm5 1 0.37500000 0.62500000 0.75000000 1.0
S S6 1 0.00000000 0.93834900 0.50000000 1.0
S S7 1 0.00000000 0.43834900 0.50000000 1.0
S S8 1 0.50000000 0.00000000 0.93834900 1.0
S S9 1 0.43834900 0.50000000 0.00000000 1.0
S S10 1 0.50000000 0.00000000 0.43834900 1.0
S S11 1 0.56165100 0.56165100 0.56165100 1.0
S S12 1 0.06165100 0.06165100 0.06165100 1.0
S S13 1 0.93834900 0.50000000 0.00000000 1.0
