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Tl5In4

Alexandria ALEX

Alex-ID: agm009522326 · Space group: C2/m (#12)

Basic Information

Formula
Tl5In4
Alex-ID
agm009522326
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.26
ų
Cell a
7.9478
Å
Cell b
7.9478
Å
Cell c
8.0979
Å
α angle
73.19
°
β angle
73.19
°
γ angle
32.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5In4
Tl
5.00 · 55.6%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-22.5978
eV
Raw total energy
-22.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_3_spg12

Decomposition

Tl6In In

Computed at

2024-05-04 06:32:14.133292

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: agm009522326).

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 agm009522326
data_agm009522326
_cell_length_a     7.94780
_cell_length_b     7.94780
_cell_length_c     8.09791
_cell_angle_alpha  73.19383
_cell_angle_beta   73.19383
_cell_angle_gamma  32.52550
_cell_volume       262.26289
_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 0.44058 0.44058 0.33178 1.00000
  Tl2 Tl 0.55942 0.55942 0.66822 1.00000
  Tl3 Tl 0.11331 0.11331 0.32897 1.00000
  Tl4 Tl 0.88669 0.88669 0.67103 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.32888 0.32888 0.00402 1.00000
  In2 In 0.67112 0.67112 0.99598 1.00000
  In3 In 0.22359 0.22359 0.66879 1.00000
  In4 In 0.77641 0.77641 0.33121 1.00000
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