Sm3Tm
Traditional Materials TRAMP-ID: mp-979973 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sm3Tm
MP-ID
mp-979973
Elements
2
Sites
8
Density
7.5934
g/cm³
Volume
271.17
ų
Cell a
7.3233
Å
Cell b
7.3233
Å
Cell c
5.8385
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.14 | 3.1711 | 23.5 | (2,-2,0,0) |
| 28.14 | 3.1711 | 23.5 | (2,0,-2,0) |
| 28.14 | 3.1711 | 23.5 | (0,2,-2,0) |
| 30.62 | 2.9193 | 75.7 | (0,0,0,2) |
| 32.12 | 2.7866 | 100.0 | (2,-2,0,1) |
| 32.12 | 2.7866 | 100.0 | (2,0,-2,1) |
| 32.12 | 2.7866 | 100.0 | (0,2,-2,1) |
| 42.07 | 2.1477 | 16.0 | (2,-2,0,2) |
| 42.07 | 2.1477 | 16.0 | (2,0,-2,2) |
| 42.07 | 2.1477 | 16.0 | (0,2,-2,2) |
| 49.81 | 1.8308 | 19.5 | (4,-2,-2,0) |
| 49.81 | 1.8308 | 19.5 | (2,-4,2,0) |
| 49.81 | 1.8308 | 19.5 | (2,2,-4,0) |
| 55.39 | 1.6587 | 42.9 | (2,0,-2,3) |
| 55.39 | 1.6587 | 21.4 | (0,2,-2,3) |
| 58.19 | 1.5855 | 3.1 | (4,-4,0,0) |
| 58.19 | 1.5855 | 3.1 | (4,0,-4,0) |
| 58.19 | 1.5855 | 3.1 | (0,4,-4,0) |
| 59.61 | 1.5510 | 22.8 | (4,-2,-2,2) |
| 59.61 | 1.5510 | 22.8 | (2,-4,2,2) |
| 59.61 | 1.5510 | 22.8 | (2,2,-4,2) |
| 60.51 | 1.5301 | 16.3 | (4,-4,0,1) |
| 60.51 | 1.5301 | 16.3 | (4,0,-4,1) |
| 60.51 | 1.5301 | 16.3 | (0,4,-4,1) |
Energy Properties
Formation Energy/atom
0.01011
eV/atom
Energy/atom
-31.06985
eV/atom
Energy above Hull
0.0101
eV/atom
Uncorrected Energy
-31.0698
eV/atom
Volume/atom
33.90
ų
c/a Ratio
0.7973
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.6847
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017280
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
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.635
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979973
Reference Citation
The crystal structure and related material properties of Sm3Tm were obtained from the Materials Project database (MP-ID: mp-979973, 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_Sm3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32326138
_cell_length_b 7.32325497
_cell_length_c 5.83852605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00006025
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3Tm
_chemical_formula_sum 'Sm6 Tm2'
_cell_volume 271.17039910
_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 0.16949245 0.33898391 0.25000100 1.0
Sm Sm1 1 0.66101709 0.83050755 0.25000100 1.0
Sm Sm2 1 0.16949245 0.83050755 0.25000100 1.0
Sm Sm3 1 0.83050755 0.66101609 0.75000000 1.0
Sm Sm4 1 0.33898391 0.16949245 0.75000000 1.0
Sm Sm5 1 0.83050755 0.16949245 0.75000000 1.0
Tm Tm6 1 0.33333400 0.66666700 0.75000000 1.0
Tm Tm7 1 0.66666700 0.33333300 0.25000100 1.0
