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Tl(In3Br4)2

Alexandria ALEX

Alex-ID: agm006010630 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Tl(In3Br4)2
Alex-ID
agm006010630
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
534.52
ų
Cell a
4.7259
Å
Cell b
11.4282
Å
Cell c
11.4282
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(In3Br4)2
Tl
1.00 · 6.7%
In
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.6245
eV/atom
Corrected total energy
-41.7342
eV
Raw total energy
-41.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

In2Br3 InBr TlBr

Computed at

2023-08-31 00:41:36.986456

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: agm006010630).

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 agm006010630
data_agm006010630
_cell_length_a     4.72585
_cell_length_b     11.42815
_cell_length_c     11.42815
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       534.51878
_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
  In1 In 0.75288 0.66305 0.12400 1.00000
  In2 In 0.75288 0.87600 0.53905 1.00000
  In3 In 0.75288 0.46095 0.33695 1.00000
  In4 In 0.24712 0.33695 0.87600 1.00000
  In5 In 0.24712 0.12400 0.46095 1.00000
  In6 In 0.24712 0.53905 0.66305 1.00000
  Br1 Br 0.74765 0.96477 0.26469 1.00000
  Br2 Br 0.74765 0.73531 0.70009 1.00000
  Br3 Br 0.74765 0.29991 0.03523 1.00000
  Br4 Br 0.25235 0.03523 0.73531 1.00000
  Br5 Br 0.25235 0.26469 0.29991 1.00000
  Br6 Br 0.25235 0.70009 0.96477 1.00000
  Br7 Br 0.74654 0.33333 0.66667 1.00000
  Br8 Br 0.25346 0.66667 0.33333 1.00000
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