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Tl2In5

Alexandria ALEX

Alex-ID: agm035332879 · Space group: R-3m (#166)

Basic Information

Formula
Tl2In5
Alex-ID
agm035332879
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.43
ų
Cell a
20.8303
Å
Cell b
20.8303
Å
Cell c
20.8303
Å
α angle
9.15
°
β angle
9.15
°
γ angle
9.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In5
Tl
2.00 · 28.6%
In
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-18.4924
eV
Raw total energy
-18.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_157_spg69

Decomposition

Tl6In In

Computed at

2025-04-18 04:25:15

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: agm035332879).

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 agm035332879
data_agm035332879
_cell_length_a     20.83030
_cell_length_b     20.83030
_cell_length_c     20.83030
_cell_angle_alpha  9.15186
_cell_angle_beta   9.15186
_cell_angle_gamma  9.15186
_cell_volume       198.43401
_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 0.42867 0.42867 0.42867 1.00000
  Tl2 Tl 0.57133 0.57133 0.57133 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.14328 0.14328 0.14328 1.00000
  In3 In 0.28652 0.28652 0.28652 1.00000
  In4 In 0.71348 0.71348 0.71348 1.00000
  In5 In 0.85672 0.85672 0.85672 1.00000
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