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Tl2Cd(AgBr3)2

Alexandria ALEX

Alex-ID: agm004577408 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cd(AgBr3)2
Alex-ID
agm004577408
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.10
ų
Cell a
7.7641
Å
Cell b
8.2399
Å
Cell c
7.6346
Å
α angle
117.50
°
β angle
90.00
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd(AgBr3)2
Tl
2.00 · 18.2%
Cd
1.00 · 9.1%
Ag
2.00 · 18.2%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-28.2545
eV
Raw total energy
-28.2545
eV

Electronic Structure

Indirect band gap
1.8643
eV
Direct band gap
1.8643
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Tl2AgBr3 CdBr2 AgBr

Computed at

2022-06-23 07:25:44.708607

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: agm004577408).

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 agm004577408
data_agm004577408
_cell_length_a     7.76405
_cell_length_b     8.23993
_cell_length_c     7.63465
_cell_angle_alpha  117.49643
_cell_angle_beta   90.00000
_cell_angle_gamma  118.10725
_cell_volume       367.09609
_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 0.74519 0.49039 0.19417 1.00000
  Tl2 Tl 0.25481 0.50961 0.80583 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.92907 0.85814 0.77273 1.00000
  Ag2 Ag 0.07093 0.14186 0.22727 1.00000
  Br1 Br 0.72113 0.44227 0.60173 1.00000
  Br2 Br 0.19152 0.87511 0.19178 1.00000
  Br3 Br 0.31640 0.12489 0.80822 1.00000
  Br4 Br 0.80848 0.12489 0.80822 1.00000
  Br5 Br 0.68360 0.87511 0.19178 1.00000
  Br6 Br 0.27887 0.55773 0.39827 1.00000
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