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Tl3InBr4

Alexandria ALEX

Alex-ID: agm006010127 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl3InBr4
Alex-ID
agm006010127
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
305.47
ų
Cell a
6.7339
Å
Cell b
6.7340
Å
Cell c
8.2489
Å
α angle
114.09
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InBr4
Tl
3.00 · 37.5%
Br
4.00 · 50.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.8047
eV/atom
Corrected total energy
-22.9973
eV
Raw total energy
-22.9973
eV

Electronic Structure

Indirect band gap
2.0193
eV
Direct band gap
2.0194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

InBr TlBr

Computed at

2023-10-19 23:50:26

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: agm006010127).

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 agm006010127
data_agm006010127
_cell_length_a     6.73395
_cell_length_b     6.73395
_cell_length_c     8.24887
_cell_angle_alpha  114.08501
_cell_angle_beta   114.08501
_cell_angle_gamma  89.99816
_cell_volume       305.47465
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Tl3 Tl 0.25000 0.75000 0.50000 1.00000
  Br1 Br 1.00000 0.50000 1.00000 1.00000
  Br2 Br 0.50000 1.00000 1.00000 1.00000
  Br3 Br 0.24806 0.24806 0.49620 1.00000
  Br4 Br 0.75194 0.75194 0.50380 1.00000
  In1 In 1.00000 1.00000 0.00000 1.00000
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