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TlGaBr4

Alexandria ALEX

Alex-ID: agm076186873 · Space group: Cm (#8)

Basic Information

Formula
TlGaBr4
Alex-ID
agm076186873
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.66
ų
Cell a
6.6688
Å
Cell b
6.6561
Å
Cell c
7.0448
Å
α angle
114.40
°
β angle
114.65
°
γ angle
98.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaBr4
Tl
1.00 · 16.7%
Ga
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.8761
eV/atom
Corrected total energy
-17.3439
eV
Raw total energy
-17.3439
eV

Electronic Structure

Indirect band gap
3.5852
eV
Direct band gap
3.6246
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_18_spg82

Decomposition

TlGaBr4

Computed at

2025-01-14 15:38:56

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: agm076186873).

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 agm076186873
data_agm076186873
_cell_length_a     6.66884
_cell_length_b     6.65610
_cell_length_c     7.04475
_cell_angle_alpha  114.39937
_cell_angle_beta   114.65214
_cell_angle_gamma  98.94656
_cell_volume       237.65618
_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 0.52968 0.23668 0.22271 1.00000
  Ga1 Ga 0.23721 0.94575 0.45778 1.00000
  Br1 Br 0.07690 0.78390 0.62832 1.00000
  Br2 Br 0.34462 0.68416 0.20395 1.00000
  Br3 Br 0.97311 0.05032 0.20079 1.00000
  Br4 Br 0.58852 0.29911 0.78645 1.00000
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