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Tl3Zn7Ga2

Alexandria ALEX

Alex-ID: agm025402471 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Zn7Ga2
Alex-ID
agm025402471
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.35
ų
Cell a
9.0790
Å
Cell b
9.0790
Å
Cell c
9.0790
Å
α angle
36.79
°
β angle
36.79
°
γ angle
36.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Zn7Ga2
Tl
3.00 · 25.0%
Zn
7.00 · 58.3%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0917
eV/atom
Corrected total energy
-21.0041
eV
Raw total energy
-21.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zn2Ga7 Tl Zn

Computed at

2025-05-17 17:24:51

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025402471).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm025402471
data_agm025402471
_cell_length_a     9.07896
_cell_length_b     9.07896
_cell_length_c     9.07896
_cell_angle_alpha  36.78510
_cell_angle_beta   36.78510
_cell_angle_gamma  36.78510
_cell_volume       240.34899
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.13800 0.13800 0.13800 1.00000
  Tl3 Tl 0.86200 0.86200 0.86200 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07893 0.58906 0.58906 1.00000
  Zn3 Zn 0.58906 0.58906 0.07893 1.00000
  Zn4 Zn 0.58906 0.07893 0.58906 1.00000
  Zn5 Zn 0.92107 0.41094 0.41094 1.00000
  Zn6 Zn 0.41094 0.92107 0.41094 1.00000
  Zn7 Zn 0.41094 0.41094 0.92107 1.00000
  Ga1 Ga 0.33411 0.33411 0.33411 1.00000
  Ga2 Ga 0.66589 0.66589 0.66589 1.00000
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