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TlAuBr4

Alexandria ALEX

Alex-ID: agm088486346 · Space group: P4_2/mmc (#131)

Basic Information

Formula
TlAuBr4
Alex-ID
agm088486346
Elements
3
Sites
12
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
514.76
ų
Cell a
7.5598
Å
Cell b
7.5615
Å
Cell c
9.0051
Å
α angle
90.00
°
β angle
90.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAuBr4
Tl
2.00 · 16.7%
Au
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-29.4871
eV
Raw total energy
-29.4871
eV

Electronic Structure

Indirect band gap
0.8822
eV
Direct band gap
0.9218
eV
DOS at Fermi level
-0.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_178_spg112

Decomposition

TlAuBr4

Computed at

2025-03-14 10:35:51

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: agm088486346).

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 agm088486346
data_agm088486346
_cell_length_a     7.55979
_cell_length_b     7.56149
_cell_length_c     9.00513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.30612
_cell_angle_gamma  90.00000
_cell_volume       514.75515
_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 0.00114 0.99997 0.25004 1.00000
  Tl2 Tl 0.99886 0.99997 0.74996 1.00000
  Au1 Au 0.00000 0.49973 0.50000 1.00000
  Au2 Au 0.50000 0.00030 0.00000 1.00000
  Br1 Br 0.76857 0.73084 0.49786 1.00000
  Br2 Br 0.73108 0.23178 0.99982 1.00000
  Br3 Br 0.23147 0.26863 0.50215 1.00000
  Br4 Br 0.26898 0.76875 0.00016 1.00000
  Br5 Br 0.76853 0.26863 0.49785 1.00000
  Br6 Br 0.73102 0.76875 0.99984 1.00000
  Br7 Br 0.23143 0.73084 0.50214 1.00000
  Br8 Br 0.26892 0.23178 0.00018 1.00000
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