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AlTlIBr3

Alexandria ALEX

Alex-ID: agm080738377 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
AlTlIBr3
Alex-ID
agm080738377
Elements
4
Sites
24
Space group
P2_13 (#198)
Crystal system
cubic
Volume
987.26
ų
Cell a
9.9574
Å
Cell b
9.9574
Å
Cell c
9.9574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlIBr3
Al
4.00 · 16.7%
Tl
4.00 · 16.7%
I
4.00 · 16.7%
Br
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.9649
eV/atom
Corrected total energy
-73.8808
eV
Raw total energy
-73.8808
eV

Electronic Structure

Indirect band gap
3.8105
eV
Direct band gap
3.8312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1372_spg198

Decomposition

AlTlI4 AlTlBr4

Computed at

2025-02-22 15:36:32

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: agm080738377).

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 agm080738377
data_agm080738377
_cell_length_a     9.95736
_cell_length_b     9.95736
_cell_length_c     9.95736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       987.26206
_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 0.18741 0.18741 0.18741 1.00000
  Al2 Al 0.31259 0.81259 0.68741 1.00000
  Al3 Al 0.81259 0.68741 0.31259 1.00000
  Al4 Al 0.68741 0.31259 0.81259 1.00000
  Tl1 Tl 0.97914 0.97914 0.97914 1.00000
  Tl2 Tl 0.52086 0.02086 0.47914 1.00000
  Tl3 Tl 0.02086 0.47914 0.52086 1.00000
  Tl4 Tl 0.47914 0.52086 0.02086 1.00000
  I1 I 0.33603 0.33603 0.33603 1.00000
  I2 I 0.16397 0.66397 0.83603 1.00000
  I3 I 0.66397 0.83603 0.16397 1.00000
  I4 I 0.83603 0.16397 0.66397 1.00000
  Br1 Br 0.71596 0.47742 0.34439 1.00000
  Br2 Br 0.78404 0.52258 0.84439 1.00000
  Br3 Br 0.28404 0.97742 0.15561 1.00000
  Br4 Br 0.21596 0.02258 0.65561 1.00000
  Br5 Br 0.34439 0.71596 0.47742 1.00000
  Br6 Br 0.84439 0.78404 0.52258 1.00000
  Br7 Br 0.15561 0.28404 0.97742 1.00000
  Br8 Br 0.65561 0.21596 0.02258 1.00000
  Br9 Br 0.47742 0.34439 0.71596 1.00000
  Br10 Br 0.52258 0.84439 0.78404 1.00000
  Br11 Br 0.97742 0.15561 0.28404 1.00000
  Br12 Br 0.02258 0.65561 0.21596 1.00000
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