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TlZn2GaBr6

Alexandria ALEX

Alex-ID: agm004976897 · Space group: C2/c (#15)

Basic Information

Formula
TlZn2GaBr6
Alex-ID
agm004976897
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
710.52
ų
Cell a
7.1611
Å
Cell b
10.0193
Å
Cell c
10.0193
Å
α angle
89.00
°
β angle
83.81
°
γ angle
83.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2GaBr6
Tl
2.00 · 10.0%
Zn
4.00 · 20.0%
Ga
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.7904
eV/atom
Corrected total energy
-51.7869
eV
Raw total energy
-51.7869
eV

Electronic Structure

Indirect band gap
2.7149
eV
Direct band gap
2.7312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Tl2ZnBr4 TlGaBr3 ZnBr2 Ga

Computed at

2022-08-06 06:21:39.247562

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: agm004976897).

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 agm004976897
data_agm004976897
_cell_length_a     7.16113
_cell_length_b     10.01930
_cell_length_c     10.01930
_cell_angle_alpha  89.00440
_cell_angle_beta   83.81276
_cell_angle_gamma  83.81276
_cell_volume       710.51693
_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 0.25000 0.89504 0.10496 1.00000
  Tl2 Tl 0.75000 0.10496 0.89504 1.00000
  Zn1 Zn 0.22159 0.78874 0.62522 1.00000
  Zn2 Zn 0.27841 0.37478 0.21126 1.00000
  Zn3 Zn 0.77841 0.21126 0.37478 1.00000
  Zn4 Zn 0.72159 0.62522 0.78874 1.00000
  Ga1 Ga 0.25000 0.28756 0.71244 1.00000
  Ga2 Ga 0.75000 0.71244 0.28756 1.00000
  Br1 Br 0.18664 0.97505 0.77995 1.00000
  Br2 Br 0.31336 0.22005 0.02495 1.00000
  Br3 Br 0.81336 0.02495 0.22005 1.00000
  Br4 Br 0.68664 0.77995 0.97505 1.00000
  Br5 Br 0.37005 0.85093 0.41080 1.00000
  Br6 Br 0.12995 0.58920 0.14907 1.00000
  Br7 Br 0.62995 0.14907 0.58920 1.00000
  Br8 Br 0.87005 0.41080 0.85093 1.00000
  Br9 Br 0.90508 0.71818 0.58939 1.00000
  Br10 Br 0.59492 0.41061 0.28182 1.00000
  Br11 Br 0.09492 0.28182 0.41061 1.00000
  Br12 Br 0.40508 0.58939 0.71818 1.00000
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