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TlAsBr3

Alexandria ALEX

Alex-ID: agm005751196 · Space group: C2/m (#12)

Basic Information

Formula
TlAsBr3
Alex-ID
agm005751196
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.13
ų
Cell a
6.2836
Å
Cell b
12.2038
Å
Cell c
12.6272
Å
α angle
42.20
°
β angle
58.20
°
γ angle
88.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsBr3
Tl
2.00 · 20.0%
As
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.5447
eV/atom
Corrected total energy
-29.5156
eV
Raw total energy
-29.5156
eV

Electronic Structure

Indirect band gap
1.7487
eV
Direct band gap
1.7488
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7328_spg12

Decomposition

AsBr3 As TlBr

Computed at

2023-07-02 22:28:45.492648

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: agm005751196).

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 agm005751196
data_agm005751196
_cell_length_a     6.28362
_cell_length_b     12.20381
_cell_length_c     12.62725
_cell_angle_alpha  42.20011
_cell_angle_beta   58.19707
_cell_angle_gamma  88.74951
_cell_volume       422.12714
_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 0.05674 0.51710 0.97956 1.00000
  Tl2 Tl 0.04663 0.00916 0.48370 1.00000
  As1 As 0.15449 0.32767 0.56510 1.00000
  As2 As 0.94859 0.19809 0.89860 1.00000
  Br1 Br 0.45375 0.50253 0.08946 1.00000
  Br2 Br 0.28676 0.55549 0.62077 1.00000
  Br3 Br 0.64903 0.38867 0.42761 1.00000
  Br4 Br 0.45411 0.13716 0.03599 1.00000
  Br5 Br 0.64960 0.02367 0.37384 1.00000
  Br6 Br 0.81634 0.97023 0.84297 1.00000
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