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Tl2Ag5Br12

Alexandria ALEX

Alex-ID: agm005646818 · Space group: P-1 (#2)

Basic Information

Formula
Tl2Ag5Br12
Alex-ID
agm005646818
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
687.64
ų
Cell a
10.2504
Å
Cell b
13.3700
Å
Cell c
8.3022
Å
α angle
111.27
°
β angle
74.74
°
γ angle
139.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag5Br12
Tl
2.00 · 10.5%
Ag
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-45.7606
eV
Raw total energy
-45.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_281_spg2

Decomposition

TlAgBr4 AgBr Br

Computed at

2023-06-23 04:59:58.755051

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: agm005646818).

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 agm005646818
data_agm005646818
_cell_length_a     10.25036
_cell_length_b     13.37000
_cell_length_c     8.30223
_cell_angle_alpha  111.26836
_cell_angle_beta   74.74303
_cell_angle_gamma  139.55781
_cell_volume       687.64268
_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 0.24594 0.01361 0.16607 1.00000
  Tl2 Tl 0.75406 0.98639 0.83393 1.00000
  Ag1 Ag 0.79005 0.45639 0.62603 1.00000
  Ag2 Ag 0.64167 0.79097 0.25560 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.35833 0.20903 0.74440 1.00000
  Ag5 Ag 0.20995 0.54361 0.37397 1.00000
  Br1 Br 0.00533 0.71150 0.97773 1.00000
  Br2 Br 0.03178 0.06744 0.27871 1.00000
  Br3 Br 0.44288 0.08011 0.40456 1.00000
  Br4 Br 0.01504 0.58923 0.34235 1.00000
  Br5 Br 0.45346 0.53104 0.32086 1.00000
  Br6 Br 0.52226 0.21542 0.96379 1.00000
  Br7 Br 0.47774 0.78458 0.03621 1.00000
  Br8 Br 0.98496 0.41077 0.65765 1.00000
  Br9 Br 0.54654 0.46896 0.67914 1.00000
  Br10 Br 0.96822 0.93256 0.72129 1.00000
  Br11 Br 0.55712 0.91989 0.59544 1.00000
  Br12 Br 0.99467 0.28850 0.02227 1.00000
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