Navigation

HEAS Data Platform · Materials Science Database

Tl4ZnBr8

Alexandria ALEX

Alex-ID: agm098075645 · Space group: P1 (#1)

Basic Information

Formula
Tl4ZnBr8
Alex-ID
agm098075645
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
466.16
ų
Cell a
4.2805
Å
Cell b
12.5886
Å
Cell c
10.3438
Å
α angle
56.94
°
β angle
88.08
°
γ angle
86.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4ZnBr8
Tl
4.00 · 30.8%
Zn
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.7196
eV/atom
Corrected total energy
-33.4816
eV
Raw total energy
-33.4816
eV

Electronic Structure

Indirect band gap
1.9214
eV
Direct band gap
1.9924
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1626_spg6

Decomposition

TlBr2 Tl2ZnBr4

Computed at

2025-06-20 00:43:08

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: agm098075645).

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 agm098075645
data_agm098075645
_cell_length_a     4.28052
_cell_length_b     12.58858
_cell_length_c     10.34375
_cell_angle_alpha  56.93565
_cell_angle_beta   88.07922
_cell_angle_gamma  86.32393
_cell_volume       466.15562
_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 0.22469 0.96070 0.93524 1.00000
  Tl2 Tl 0.77871 0.55040 0.01020 1.00000
  Tl3 Tl 0.80258 0.52062 0.54525 1.00000
  Tl4 Tl 0.22887 0.89907 0.52476 1.00000
  Zn1 Zn 0.68631 0.14453 0.09651 1.00000
  Br1 Br 0.16588 0.21770 0.15825 1.00000
  Br2 Br 0.23791 0.62745 0.19945 1.00000
  Br3 Br 0.27895 0.59128 0.71956 1.00000
  Br4 Br 0.53675 0.13854 0.54859 1.00000
  Br5 Br 0.72573 0.91406 0.25084 1.00000
  Br6 Br 0.38966 0.36757 0.38634 1.00000
  Br7 Br 0.70071 0.21844 0.82990 1.00000
  Br8 Br 0.74327 0.84964 0.79509 1.00000
Get direct link