Tl3Ge
传统材料 TRAMP-ID: mp-981310 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tl3Ge
MP-ID
mp-981310
Elements
2
Sites
8
Density
9.8972
g/cm³
Volume
230.12
ų
Cell a
7.0475
Å
Cell b
7.0475
Å
Cell c
5.3500
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 |
|---|---|---|---|
| 14.51 | 6.1034 | 1.3 | (1,0,-1,0) |
| 22.09 | 4.0232 | 12.8 | (1,0,-1,1) |
| 25.27 | 3.5238 | 4.5 | (2,-1,-1,0) |
| 29.27 | 3.0517 | 16.2 | (2,0,-2,0) |
| 29.27 | 3.0517 | 8.1 | (2,-2,0,0) |
| 33.50 | 2.6750 | 23.0 | (0,0,0,2) |
| 33.82 | 2.6508 | 100.0 | (2,0,-2,1) |
| 39.05 | 2.3069 | 2.7 | (3,-1,-2,0) |
| 42.43 | 2.1306 | 2.4 | (2,-1,-1,2) |
| 42.68 | 2.1183 | 1.2 | (3,-1,-2,1) |
| 44.54 | 2.0345 | 1.1 | (3,0,-3,0) |
| 45.07 | 2.0116 | 10.1 | (2,0,-2,2) |
| 45.07 | 2.0116 | 5.1 | (2,-2,0,2) |
| 51.90 | 1.7619 | 6.6 | (2,2,-4,0) |
| 51.90 | 1.7619 | 13.2 | (4,-2,-2,0) |
| 52.37 | 1.7470 | 1.6 | (3,-1,-2,2) |
| 53.53 | 1.7118 | 1.3 | (1,0,-1,3) |
| 56.86 | 1.6193 | 1.1 | (3,0,-3,2) |
| 57.07 | 1.6139 | 1.2 | (4,-1,-3,1) |
| 60.09 | 1.5397 | 13.0 | (2,0,-2,3) |
| 60.09 | 1.5397 | 6.5 | (2,-2,0,3) |
| 60.70 | 1.5258 | 3.0 | (4,0,-4,0) |
| 63.19 | 1.4714 | 21.9 | (4,-2,-2,2) |
| 63.39 | 1.4673 | 16.1 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.16898
eV/atom
Energy/atom
-43.18350
eV/atom
Energy above Hull
0.1690
eV/atom
Uncorrected Energy
-2.7588
eV/atom
Volume/atom
28.77
ų
c/a Ratio
0.7591
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.609
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-981310
Reference Citation
The crystal structure and related material properties of Tl3Ge were obtained from the Materials Project database (MP-ID: mp-981310, 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_Tl3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04753942
_cell_length_b 7.04753942
_cell_length_c 5.34999100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Ge
_chemical_formula_sum 'Tl6 Ge2'
_cell_volume 230.12231490
_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 0.17290000 0.34579900 0.25000000 1.0
Tl Tl1 1 0.65420100 0.82710000 0.25000000 1.0
Tl Tl2 1 0.17290000 0.82710000 0.25000000 1.0
Tl Tl3 1 0.82710000 0.65420100 0.75000000 1.0
Tl Tl4 1 0.34579900 0.17290000 0.75000000 1.0
Tl Tl5 1 0.82710000 0.17290000 0.75000000 1.0
Ge Ge6 1 0.33333300 0.66666700 0.75000000 1.0
Ge Ge7 1 0.66666700 0.33333300 0.25000000 1.0
