Tl3Pb
传统材料 TRAMP-ID: mp-983235 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tl3Pb
MP-ID
mp-983235
Elements
2
Sites
8
Density
11.2220
g/cm³
Volume
242.78
ų
Cell a
7.0814
Å
Cell b
7.0814
Å
Cell c
5.5903
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 |
|---|---|---|---|
| 29.12 | 3.0664 | 35.4 | (2,0,-2,0) |
| 32.02 | 2.7951 | 37.0 | (0,0,0,2) |
| 33.33 | 2.6885 | 100.0 | (2,0,-2,1) |
| 33.33 | 2.6885 | 50.0 | (2,-2,0,1) |
| 43.83 | 2.0657 | 23.8 | (2,0,-2,2) |
| 51.63 | 1.7704 | 19.8 | (4,-2,-2,0) |
| 51.63 | 1.7704 | 9.9 | (2,-4,2,0) |
| 57.91 | 1.5924 | 10.6 | (2,0,-2,3) |
| 57.91 | 1.5924 | 21.2 | (2,-2,0,3) |
| 60.37 | 1.5332 | 1.6 | (4,0,-4,0) |
| 60.37 | 1.5332 | 3.1 | (4,-4,0,0) |
| 62.06 | 1.4956 | 11.5 | (2,2,-4,2) |
| 62.06 | 1.4956 | 23.0 | (4,-2,-2,2) |
| 62.85 | 1.4786 | 16.6 | (4,0,-4,1) |
| 62.85 | 1.4786 | 8.3 | (4,-4,0,1) |
| 66.96 | 1.3976 | 4.6 | (0,0,0,4) |
| 69.99 | 1.3442 | 2.0 | (4,0,-4,2) |
| 69.99 | 1.3442 | 4.1 | (4,-4,0,2) |
| 74.63 | 1.2717 | 1.7 | (2,0,-2,4) |
| 74.63 | 1.2717 | 3.4 | (2,-2,0,4) |
| 81.26 | 1.1840 | 4.1 | (4,0,-4,3) |
| 81.26 | 1.1839 | 8.2 | (4,-4,0,3) |
| 83.39 | 1.1590 | 1.3 | (4,2,-6,0) |
| 83.39 | 1.1590 | 1.3 | (6,-2,-4,0) |
Energy Properties
Formation Energy/atom
0.01113
eV/atom
Energy/atom
-53.94463
eV/atom
Energy above Hull
0.0111
eV/atom
Uncorrected Energy
-53.9446
eV/atom
Volume/atom
30.35
ų
c/a Ratio
0.7894
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
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.714
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983235
Reference Citation
The crystal structure and related material properties of Tl3Pb were obtained from the Materials Project database (MP-ID: mp-983235, 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_Tl3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08143795
_cell_length_b 7.08143747
_cell_length_c 5.59028282
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Pb
_chemical_formula_sum 'Tl6 Pb2'
_cell_volume 242.77687959
_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
Tl Tl0 1 0.83247601 0.16752299 0.75000000 1.0
Tl Tl1 1 0.33504798 0.16752299 0.75000000 1.0
Tl Tl2 1 0.83247701 0.66495102 0.75000000 1.0
Tl Tl3 1 0.16752499 0.83247701 0.25000100 1.0
Tl Tl4 1 0.66495202 0.83247701 0.25000100 1.0
Tl Tl5 1 0.16752299 0.33504698 0.25000100 1.0
Pb Pb6 1 0.66666600 0.33333300 0.25000100 1.0
Pb Pb7 1 0.33333300 0.66666700 0.75000000 1.0
