Basic Information
Formula
SmCuSi
MP-ID
mp-8121
Elements
3
Sites
6
Density
6.8430
g/cm³
Volume
117.44
ų
Cell a
4.1511
Å
Cell b
4.1511
Å
Cell c
7.8701
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
Yes
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.60 | 3.9351 | 2.9 | (0,0,0,2) |
| 24.77 | 3.5949 | 18.6 | (1,-1,0,0) |
| 24.77 | 3.5949 | 9.3 | (1,0,-1,0) |
| 27.27 | 3.2700 | 3.6 | (1,-1,0,1) |
| 27.27 | 3.2700 | 1.8 | (1,0,-1,1) |
| 33.77 | 2.6541 | 100.0 | (1,0,-1,2) |
| 42.67 | 2.1191 | 1.7 | (1,0,-1,3) |
| 43.61 | 2.0755 | 37.8 | (2,-1,-1,0) |
| 46.14 | 1.9675 | 10.7 | (0,0,0,4) |
| 49.66 | 1.8358 | 1.7 | (2,-1,-1,2) |
| 50.79 | 1.7975 | 4.2 | (2,0,-2,0) |
| 53.06 | 1.7259 | 7.3 | (1,0,-1,4) |
| 56.27 | 1.6350 | 15.2 | (2,-2,0,2) |
| 56.27 | 1.6350 | 7.6 | (2,0,-2,2) |
| 65.35 | 1.4279 | 22.1 | (2,-1,-1,4) |
| 69.13 | 1.3588 | 2.3 | (3,-2,-1,0) |
| 69.13 | 1.3588 | 1.1 | (3,-1,-2,0) |
| 71.03 | 1.3271 | 3.1 | (2,0,-2,4) |
| 73.77 | 1.2844 | 6.7 | (2,-3,1,2) |
| 73.77 | 1.2844 | 13.4 | (3,-1,-2,2) |
| 77.46 | 1.2322 | 8.8 | (1,0,-1,6) |
| 80.08 | 1.1983 | 4.1 | (3,-3,0,0) |
| 80.08 | 1.1983 | 2.0 | (3,0,-3,0) |
| 87.18 | 1.1181 | 1.3 | (2,-3,1,4) |
Energy Properties
Formation Energy/atom
-0.70358
eV/atom
Energy/atom
-17.15474
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.1547
eV/atom
Volume/atom
19.57
ų
c/a Ratio
1.8959
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
Sm · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8121
Reference Citation
The crystal structure and related material properties of SmCuSi were obtained from the Materials Project database (MP-ID: mp-8121, 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_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15107465
_cell_length_b 4.15107515
_cell_length_c 7.87009379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000410
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCuSi
_chemical_formula_sum 'Sm2 Cu2 Si2'
_cell_volume 117.44422341
_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 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.00000000 -0.00000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
Si Si4 1 0.66666700 0.33333300 0.25000000 1.0
Si Si5 1 0.33333300 0.66666700 0.75000000 1.0
