Tl3Cl
Traditional Materials TRAMP-ID: mp-983458 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tl3Cl
MP-ID
mp-983458
Elements
2
Sites
8
Density
8.5706
g/cm³
Volume
251.33
ų
Cell a
6.8618
Å
Cell b
6.8618
Å
Cell c
6.1637
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 |
|---|---|---|---|
| 14.91 | 5.9425 | 6.1 | (1,0,-1,0) |
| 20.76 | 4.2780 | 22.1 | (1,0,-1,1) |
| 25.97 | 3.4309 | 8.2 | (2,-1,-1,0) |
| 28.97 | 3.0819 | 32.4 | (0,0,0,2) |
| 30.08 | 2.9712 | 22.1 | (2,0,-2,0) |
| 32.73 | 2.7358 | 2.0 | (1,0,-1,2) |
| 33.48 | 2.6765 | 100.0 | (2,0,-2,1) |
| 39.30 | 2.2927 | 5.9 | (2,-1,-1,2) |
| 40.15 | 2.2461 | 1.9 | (3,-1,-2,0) |
| 42.25 | 2.1390 | 17.7 | (2,0,-2,2) |
| 42.85 | 2.1103 | 6.2 | (3,-1,-2,1) |
| 45.81 | 1.9808 | 1.9 | (3,0,-3,0) |
| 46.78 | 1.9418 | 2.9 | (1,0,-1,3) |
| 50.27 | 1.8151 | 2.0 | (3,-1,-2,2) |
| 53.41 | 1.7155 | 17.9 | (4,-2,-2,0) |
| 54.28 | 1.6899 | 25.6 | (2,0,-2,3) |
| 55.12 | 1.6663 | 2.3 | (3,0,-3,2) |
| 57.92 | 1.5922 | 3.1 | (4,-1,-3,1) |
| 60.04 | 1.5409 | 4.2 | (0,0,0,4) |
| 61.13 | 1.5160 | 2.3 | (3,-1,-2,3) |
| 61.91 | 1.4989 | 23.0 | (4,-2,-2,2) |
| 62.52 | 1.4856 | 2.8 | (4,0,-4,0) |
| 64.52 | 1.4443 | 15.2 | (4,0,-4,1) |
| 66.52 | 1.4057 | 1.3 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.46493
eV/atom
Energy/atom
-2.70567
eV/atom
Energy above Hull
0.1980
eV/atom
Uncorrected Energy
-2.5522
eV/atom
Volume/atom
31.42
ų
c/a Ratio
0.8983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 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
0.509
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983458
Reference Citation
The crystal structure and related material properties of Tl3Cl were obtained from the Materials Project database (MP-ID: mp-983458, 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_Tl3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86178601
_cell_length_b 6.86178601
_cell_length_c 6.16369200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Cl
_chemical_formula_sum 'Tl6 Cl2'
_cell_volume 251.33090797
_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 0.16824700 0.33649500 0.25000000 1.0
Tl Tl1 1 0.66350500 0.83175300 0.25000000 1.0
Tl Tl2 1 0.16824700 0.83175300 0.25000000 1.0
Tl Tl3 1 0.83175300 0.66350500 0.75000000 1.0
Tl Tl4 1 0.33649500 0.16824700 0.75000000 1.0
Tl Tl5 1 0.83175300 0.16824700 0.75000000 1.0
Cl Cl6 1 0.33333300 0.66666700 0.75000000 1.0
Cl Cl7 1 0.66666700 0.33333300 0.25000000 1.0
