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TlAgBrO

Alexandria ALEX

Alex-ID: agm005191279 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TlAgBrO
Alex-ID
agm005191279
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.18
ų
Cell a
3.7292
Å
Cell b
3.7292
Å
Cell c
15.1962
Å
α angle
82.95
°
β angle
82.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgBrO
Tl
2.00 · 25.0%
Ag
2.00 · 25.0%
Br
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-28.1851
eV
Raw total energy
-26.7806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1576_spg166

Decomposition

Tl2AgBr3 Tl2O3 AgBr Ag

Computed at

2022-07-10 15:53:05.760497

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: agm005191279).

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 agm005191279
data_agm005191279
_cell_length_a     3.72923
_cell_length_b     3.72923
_cell_length_c     15.19622
_cell_angle_alpha  82.95190
_cell_angle_beta   82.95190
_cell_angle_gamma  60.00000
_cell_volume       181.17594
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.76277 0.76277 0.71170 1.00000
  Ag2 Ag 0.23723 0.23723 0.28830 1.00000
  Br1 Br 0.61175 0.61175 0.16474 1.00000
  Br2 Br 0.38825 0.38825 0.83526 1.00000
  O1 O 0.18942 0.18942 0.43175 1.00000
  O2 O 0.81058 0.81058 0.56825 1.00000
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