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Tl7In4

Alexandria ALEX

Alex-ID: agm005537232 · Space group: P-6m2 (#187)

Basic Information

Formula
Tl7In4
Alex-ID
agm005537232
Elements
2
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
354.67
ų
Cell a
5.3491
Å
Cell b
8.7499
Å
Cell c
8.7499
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7In4
Tl
7.00 · 63.6%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-26.6095
eV
Raw total energy
-26.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_9_spg187

Decomposition

Tl6In In

Computed at

2023-05-28 08:27:27.465304

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: agm005537232).

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 agm005537232
data_agm005537232
_cell_length_a     5.34912
_cell_length_b     8.74993
_cell_length_c     8.74992
_cell_angle_alpha  120.00005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.66723
_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 0.92797 0.46399 1.00000
  Tl2 Tl 0.50000 0.19879 0.39757 1.00000
  Tl3 Tl 0.00000 0.53601 0.46399 1.00000
  Tl4 Tl 0.00000 0.53601 0.07203 1.00000
  Tl5 Tl 0.50000 0.19879 0.80121 1.00000
  Tl6 Tl 0.50000 0.60243 0.80121 1.00000
  Tl7 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.41547 0.20773 1.00000
  In2 In 0.50000 0.79227 0.58453 1.00000
  In3 In 0.50000 0.79227 0.20773 1.00000
  In4 In 0.00000 0.33333 0.66667 1.00000
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