SmTh
Traditional Materials TRAMP-ID: mp-972664 · Space group: P-6m2 (#187)
Basic Information
Formula
SmTh
MP-ID
mp-972664
Elements
2
Sites
2
Density
9.6110
g/cm³
Volume
66.07
ų
Cell a
3.5737
Å
Cell b
3.5737
Å
Cell c
5.9737
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.83 | 5.9737 | 5.1 | (0,0,0,1) |
| 28.85 | 3.0949 | 25.1 | (1,0,-1,0) |
| 29.92 | 2.9869 | 27.4 | (0,0,0,2) |
| 32.59 | 2.7480 | 100.0 | (1,0,-1,1) |
| 42.04 | 2.1492 | 18.5 | (1,0,-1,2) |
| 51.12 | 1.7868 | 18.9 | (2,-1,-1,0) |
| 53.53 | 1.7119 | 1.4 | (2,-1,-1,1) |
| 54.82 | 1.6746 | 23.4 | (1,0,-1,3) |
| 59.76 | 1.5474 | 1.1 | (2,-2,0,0) |
| 59.76 | 1.5474 | 2.2 | (2,0,-2,0) |
| 60.37 | 1.5334 | 23.1 | (2,-1,-1,2) |
| 61.95 | 1.4980 | 16.3 | (2,0,-2,1) |
| 62.16 | 1.4934 | 3.5 | (0,0,0,4) |
| 68.26 | 1.3740 | 1.5 | (2,-2,0,2) |
| 68.26 | 1.3740 | 3.0 | (2,0,-2,2) |
| 69.94 | 1.3450 | 4.2 | (1,0,-1,4) |
| 78.24 | 1.2219 | 2.8 | (2,-2,0,3) |
| 78.24 | 1.2219 | 5.6 | (2,0,-2,3) |
| 82.45 | 1.1698 | 1.8 | (3,-1,-2,0) |
| 84.38 | 1.1480 | 9.4 | (3,-1,-2,1) |
| 84.38 | 1.1480 | 4.7 | (2,1,-3,1) |
| 84.56 | 1.1459 | 9.2 | (2,-1,-1,4) |
| 87.53 | 1.1146 | 6.5 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.06926
eV/atom
Energy/atom
-51.53484
eV/atom
Energy above Hull
0.0693
eV/atom
Uncorrected Energy
-5.9970
eV/atom
Volume/atom
33.03
ų
c/a Ratio
1.6716
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1154
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.498
Family
Binary Alloy
Matrix Element
Sm · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972664
Reference Citation
The crystal structure and related material properties of SmTh were obtained from the Materials Project database (MP-ID: mp-972664, 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_SmTh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57365027
_cell_length_b 3.57365027
_cell_length_c 5.97369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000506
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh
_chemical_formula_sum 'Sm1 Th1'
_cell_volume 66.06894762
_cell_formula_units_Z 1
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
Th Th1 1 0.66666700 0.33333300 0.00000000 1.0
