Navigation

HEAS Data Platform · Materials Science Database

Tl2InBr3

Alexandria ALEX

Alex-ID: agm071294794 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl2InBr3
Alex-ID
agm071294794
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,451.18
ų
Cell a
11.3216
Å
Cell b
11.3216
Å
Cell c
11.3216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2InBr3
Tl
8.00 · 33.3%
In
4.00 · 16.7%
Br
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.6349
eV/atom
Corrected total energy
-65.3199
eV
Raw total energy
-65.3199
eV

Electronic Structure

Indirect band gap
2.3903
eV
Direct band gap
2.5165
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

InBr TlBr

Computed at

2024-08-05 18:48:31.579077

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: agm071294794).

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 agm071294794
data_agm071294794
_cell_length_a     11.32159
_cell_length_b     11.32159
_cell_length_c     11.32159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1451.18475
_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 0.83382 0.83382 0.83382 1.00000
  Tl2 Tl 0.66618 0.16618 0.33382 1.00000
  Tl3 Tl 0.16618 0.33382 0.66618 1.00000
  Tl4 Tl 0.33382 0.66618 0.16618 1.00000
  Tl5 Tl 0.08382 0.58382 0.91618 1.00000
  Tl6 Tl 0.41618 0.41618 0.41618 1.00000
  Tl7 Tl 0.58382 0.91618 0.08382 1.00000
  Tl8 Tl 0.91618 0.08382 0.58382 1.00000
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.62500 0.18219 0.06781 1.00000
  Br2 Br 0.87500 0.81781 0.56781 1.00000
  Br3 Br 0.37500 0.68219 0.43219 1.00000
  Br4 Br 0.12500 0.31781 0.93219 1.00000
  Br5 Br 0.06781 0.62500 0.18219 1.00000
  Br6 Br 0.56781 0.87500 0.81781 1.00000
  Br7 Br 0.43219 0.37500 0.68219 1.00000
  Br8 Br 0.93219 0.12500 0.31781 1.00000
  Br9 Br 0.18219 0.06781 0.62500 1.00000
  Br10 Br 0.81781 0.56781 0.87500 1.00000
  Br11 Br 0.68219 0.43219 0.37500 1.00000
  Br12 Br 0.31781 0.93219 0.12500 1.00000
Get direct link