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Tl(AuBr)2

Alexandria ALEX

Alex-ID: agm002912705 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl(AuBr)2
Alex-ID
agm002912705
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.17
ų
Cell a
5.6776
Å
Cell b
5.6776
Å
Cell c
5.8955
Å
α angle
61.22
°
β angle
61.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AuBr)2
Tl
1.00 · 20.0%
Au
2.00 · 40.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4166
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-12.2028
eV
Raw total energy
-12.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

TlAuBr3 Au TlBr

Computed at

2023-03-24 11:23:47.841799

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: agm002912705).

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 agm002912705
data_agm002912705
_cell_length_a     5.67761
_cell_length_b     5.67761
_cell_length_c     5.89553
_cell_angle_alpha  61.21542
_cell_angle_beta   61.21542
_cell_angle_gamma  90.00000
_cell_volume       139.17143
_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
  Au1 Au 0.34092 0.34092 0.31815 1.00000
  Au2 Au 0.65908 0.65908 0.68185 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
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