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AlTl(IBr)2

Alexandria ALEX

Alex-ID: agm073751032 · Space group: C2 (#5)

Basic Information

Formula
AlTl(IBr)2
Alex-ID
agm073751032
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
951.90
ų
Cell a
9.3692
Å
Cell b
10.8137
Å
Cell c
10.8391
Å
α angle
119.91
°
β angle
90.05
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl(IBr)2
Al
3.00 · 16.7%
Tl
3.00 · 16.7%
I
6.00 · 33.3%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.8702
eV/atom
Corrected total energy
-53.3378
eV
Raw total energy
-53.3378
eV

Electronic Structure

Indirect band gap
3.7192
eV
Direct band gap
3.7211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_1106_spg5

Decomposition

AlTlI4 AlTlBr4

Computed at

2025-03-09 10:55:24

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: agm073751032).

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 agm073751032
data_agm073751032
_cell_length_a     9.36925
_cell_length_b     10.81369
_cell_length_c     10.83911
_cell_angle_alpha  119.91051
_cell_angle_beta   90.04906
_cell_angle_gamma  90.15312
_cell_volume       951.89888
_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
  Al1 Al 0.66738 0.72819 0.99916 1.00000
  Al2 Al 0.33131 0.27027 0.27476 1.00000
  Al3 Al 0.00099 0.00196 0.72588 1.00000
  Tl1 Tl 0.16874 0.40710 0.00201 1.00000
  Tl2 Tl 0.83441 0.59436 0.59326 1.00000
  Tl3 Tl 0.49790 0.99639 0.40583 1.00000
  I1 I 0.88596 0.19180 0.95717 1.00000
  I2 I 0.55342 0.76703 0.80659 1.00000
  I3 I 0.21834 0.03574 0.22993 1.00000
  I4 I 0.11580 0.80987 0.76518 1.00000
  I5 I 0.44838 0.23401 0.04596 1.00000
  I6 I 0.77679 0.96254 0.19228 1.00000
  Br1 Br 0.17158 0.11921 0.66272 1.00000
  Br2 Br 0.84083 0.55120 0.88662 1.00000
  Br3 Br 0.49903 0.33629 0.45755 1.00000
  Br4 Br 0.83129 0.88647 0.54475 1.00000
  Br5 Br 0.15984 0.44919 0.33886 1.00000
  Br6 Br 0.49800 0.65838 0.11149 1.00000
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