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Tl2InBr3

Alexandria ALEX

Alex-ID: agm033553348 · Space group: Immm (#71)

Basic Information

Formula
Tl2InBr3
Alex-ID
agm033553348
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
228.36
ų
Cell a
8.2329
Å
Cell b
8.2329
Å
Cell c
8.2329
Å
α angle
146.40
°
β angle
131.73
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InBr3
Tl
2.00 · 33.3%
In
1.00 · 16.7%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.7851
eV/atom
Corrected total energy
-17.2313
eV
Raw total energy
-17.2313
eV

Electronic Structure

Indirect band gap
1.8010
eV
Direct band gap
1.8042
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_900_spg71

Decomposition

InBr TlBr

Computed at

2025-04-15 04:15:45

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: agm033553348).

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 agm033553348
data_agm033553348
_cell_length_a     8.23293
_cell_length_b     8.23293
_cell_length_c     8.23293
_cell_angle_alpha  146.40065
_cell_angle_beta   131.72615
_cell_angle_gamma  60.09928
_cell_volume       228.35555
_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 0.16719 0.16719 0.00000 1.00000
  Tl2 Tl 0.83281 0.83281 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.50000 1.00000
  Br2 Br 0.66466 0.16466 0.50000 1.00000
  Br3 Br 0.33534 0.83534 0.50000 1.00000
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