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Tl2BrO

Alexandria ALEX

Alex-ID: agm005104101 · Space group: R3m (#160)

Basic Information

Formula
Tl2BrO
Alex-ID
agm005104101
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.60
ų
Cell a
3.9467
Å
Cell b
3.9467
Å
Cell c
7.7977
Å
α angle
75.34
°
β angle
75.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BrO
Tl
2.00 · 50.0%
Br
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-0.6817
eV/atom
Corrected total energy
-14.0905
eV
Raw total energy
-13.3882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3219
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_36_spg160

Decomposition

Tl4O3 Tl2O3 TlBr

Computed at

2022-07-06 19:49:36.294609

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: agm005104101).

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 agm005104101
data_agm005104101
_cell_length_a     3.94672
_cell_length_b     3.94672
_cell_length_c     7.79765
_cell_angle_alpha  75.34066
_cell_angle_beta   75.34066
_cell_angle_gamma  60.00000
_cell_volume       100.59706
_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 0.05785 0.05785 0.82646 1.00000
  Tl2 Tl 0.26491 0.26491 0.20528 1.00000
  Br1 Br 0.49504 0.49504 0.51489 1.00000
  O1 O 0.68221 0.68221 0.95336 1.00000
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