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Tl2In3

Alexandria ALEX

Alex-ID: agm007948188 · Space group: R-3m (#166)

Basic Information

Formula
Tl2In3
Alex-ID
agm007948188
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.85
ų
Cell a
14.1056
Å
Cell b
14.1056
Å
Cell c
14.1056
Å
α angle
13.94
°
β angle
13.94
°
γ angle
13.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In3
Tl
2.00 · 40.0%
In
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-12.8976
eV
Raw total energy
-12.8976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4289_spg2

Decomposition

Tl6In In

Computed at

2024-05-04 06:18:03.843803

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: agm007948188).

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 agm007948188
data_agm007948188
_cell_length_a     14.10559
_cell_length_b     14.10559
_cell_length_c     14.10559
_cell_angle_alpha  13.94488
_cell_angle_beta   13.94488
_cell_angle_gamma  13.94488
_cell_volume       141.85201
_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 0.40080 0.40080 0.40080 1.00000
  Tl2 Tl 0.59920 0.59920 0.59920 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.80105 0.80105 0.80105 1.00000
  In3 In 0.19895 0.19895 0.19895 1.00000
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