Navigation

HEAS Data Platform · Materials Science Database

Tl4In3Br8

Alexandria ALEX

Alex-ID: agm005698775 · Space group: C2/m (#12)

Basic Information

Formula
Tl4In3Br8
Alex-ID
agm005698775
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
559.82
ų
Cell a
9.2517
Å
Cell b
9.2958
Å
Cell c
9.2958
Å
α angle
89.99
°
β angle
120.32
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4In3Br8
Tl
4.00 · 26.7%
In
3.00 · 20.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.7229
eV/atom
Corrected total energy
-42.0005
eV
Raw total energy
-42.0005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

In2Br3 InBr TlBr

Computed at

2023-06-29 18:15:23.414225

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: agm005698775).

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 agm005698775
data_agm005698775
_cell_length_a     9.25172
_cell_length_b     9.29580
_cell_length_c     9.29579
_cell_angle_alpha  89.99260
_cell_angle_beta   120.32014
_cell_angle_gamma  120.32015
_cell_volume       559.82440
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.51208 0.26244 0.26244 1.00000
  Br2 Br 1.00000 0.74754 0.25246 1.00000
  Br3 Br 0.01744 0.26077 0.26077 1.00000
  Br4 Br 0.50000 0.74551 0.25449 1.00000
  Br5 Br 0.50000 0.25449 0.74551 1.00000
  Br6 Br 0.98256 0.73923 0.73923 1.00000
  Br7 Br 0.00000 0.25246 0.74754 1.00000
  Br8 Br 0.48792 0.73756 0.73756 1.00000
Get direct link