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TlAuBr4

Alexandria ALEX

Alex-ID: agm003733863 · Space group: C2/m (#12)

Basic Information

Formula
TlAuBr4
Alex-ID
agm003733863
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.04
ų
Cell a
8.6657
Å
Cell b
9.0256
Å
Cell c
8.1132
Å
α angle
107.25
°
β angle
105.29
°
γ angle
119.09
°

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
0.0000
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-29.5941
eV
Raw total energy
-29.5941
eV

Electronic Structure

Indirect band gap
1.0937
eV
Direct band gap
1.1265
eV
DOS at Fermi level
-0.0218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1320_spg12

Decomposition

TlAuBr4

Computed at

2022-04-18 08:07:56.369969

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: agm003733863).

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 agm003733863
data_agm003733863
_cell_length_a     8.66574
_cell_length_b     9.02559
_cell_length_c     8.11321
_cell_angle_alpha  107.25383
_cell_angle_beta   105.28660
_cell_angle_gamma  119.08705
_cell_volume       462.03520
_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 0.49926 0.74926 0.49851 1.00000
  Tl2 Tl 0.50074 0.25074 0.50149 1.00000
  Au1 Au 0.99949 0.74949 0.49898 1.00000
  Au2 Au 0.00051 0.25051 0.50102 1.00000
  Br1 Br 0.10098 0.24519 0.24198 1.00000
  Br2 Br 0.64100 0.99679 0.24198 1.00000
  Br3 Br 0.36001 0.50469 0.75990 1.00000
  Br4 Br 0.63999 0.49531 0.24010 1.00000
  Br5 Br 0.10011 0.74479 0.24010 1.00000
  Br6 Br 0.35900 0.00321 0.75802 1.00000
  Br7 Br 0.89989 0.25521 0.75990 1.00000
  Br8 Br 0.89902 0.75481 0.75802 1.00000
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