Basic Information
Formula
Sm2Tl
MP-ID
mp-319
Elements
2
Sites
6
Density
9.3833
g/cm³
Volume
178.77
ų
Cell a
5.4979
Å
Cell b
5.4979
Å
Cell c
6.8293
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 |
|---|---|---|---|
| 18.64 | 4.7613 | 1.0 | (1,0,-1,0) |
| 22.77 | 3.9058 | 4.0 | (1,0,-1,1) |
| 26.10 | 3.4147 | 10.8 | (0,0,0,2) |
| 32.26 | 2.7749 | 100.0 | (1,0,-1,2) |
| 32.57 | 2.7490 | 38.4 | (2,-1,-1,0) |
| 32.57 | 2.7490 | 76.9 | (1,1,-2,0) |
| 40.11 | 2.2480 | 1.0 | (2,0,-2,1) |
| 42.20 | 2.1413 | 6.1 | (2,-1,-1,2) |
| 42.20 | 2.1413 | 12.2 | (1,1,-2,2) |
| 46.50 | 1.9529 | 36.5 | (2,0,-2,2) |
| 53.68 | 1.7073 | 9.5 | (0,0,0,4) |
| 57.92 | 1.5921 | 38.1 | (3,-1,-2,2) |
| 58.12 | 1.5871 | 22.4 | (3,0,-3,0) |
| 64.22 | 1.4504 | 33.1 | (2,-1,-1,4) |
| 64.77 | 1.4392 | 1.8 | (3,-3,0,2) |
| 64.77 | 1.4392 | 3.5 | (3,0,-3,2) |
| 68.23 | 1.3745 | 9.2 | (4,-2,-2,0) |
| 68.23 | 1.3745 | 4.6 | (2,2,-4,0) |
| 74.40 | 1.2751 | 1.2 | (4,-2,-2,2) |
| 74.40 | 1.2751 | 2.4 | (2,2,-4,2) |
| 77.50 | 1.2317 | 5.4 | (4,-3,-1,2) |
| 77.50 | 1.2317 | 10.9 | (4,-1,-3,2) |
| 83.09 | 1.1624 | 16.4 | (3,0,-3,4) |
| 86.61 | 1.1240 | 2.1 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
-0.26448
eV/atom
Energy/atom
-4.20070
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-37.9428
eV/atom
Volume/atom
29.80
ų
c/a Ratio
1.2422
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9560
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010940
μB/ų
Elastic Properties
KVRH
48.346
GPa
GVRH
18.805
GPa
Young's Modulus E
49.940
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.571
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.239
Lame λ
35.809
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.613
Family
Binary Alloy
Matrix Element
Sm · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-319
Reference Citation
The crystal structure and related material properties of Sm2Tl were obtained from the Materials Project database (MP-ID: mp-319, 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_Sm2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49790877
_cell_length_b 5.49790867
_cell_length_c 6.82934433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000690
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Tl
_chemical_formula_sum 'Sm4 Tl2'
_cell_volume 178.77412529
_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 -0.00000000 1.0
Sm Sm1 1 -0.00000000 -0.00000000 0.50000000 1.0
Sm Sm2 1 0.33333300 0.66666700 0.75004983 1.0
Sm Sm3 1 0.66666700 0.33333300 0.24995017 1.0
Tl Tl4 1 0.33333300 0.66666700 0.24998438 1.0
Tl Tl5 1 0.66666700 0.33333300 0.75001562 1.0
