Navigation

HEAS Data Platform · Materials Science Database

Tl5(HgBr6)2

Alexandria ALEX

Alex-ID: agm005687350 · Space group: P-1 (#2)

Basic Information

Formula
Tl5(HgBr6)2
Alex-ID
agm005687350
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
727.77
ų
Cell a
10.7952
Å
Cell b
8.7401
Å
Cell c
9.8379
Å
α angle
121.43
°
β angle
87.41
°
γ angle
110.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(HgBr6)2
Tl
5.00 · 26.3%
Hg
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.5596
eV/atom
Corrected total energy
-43.2606
eV
Raw total energy
-43.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_284_spg2

Decomposition

TlHgBr3 TlBr2

Computed at

2023-06-23 07:45:36.493930

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: agm005687350).

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 agm005687350
data_agm005687350
_cell_length_a     10.79519
_cell_length_b     8.74013
_cell_length_c     9.83790
_cell_angle_alpha  121.43433
_cell_angle_beta   87.40626
_cell_angle_gamma  110.97527
_cell_volume       727.76539
_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 0.53419 0.27912 0.53341 1.00000
  Tl2 Tl 0.93597 0.13188 0.31506 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.06403 0.86812 0.68494 1.00000
  Tl5 Tl 0.46581 0.72088 0.46659 1.00000
  Hg1 Hg 0.15849 0.70684 0.17888 1.00000
  Hg2 Hg 0.84151 0.29316 0.82112 1.00000
  Br1 Br 0.22988 0.92406 0.98934 1.00000
  Br2 Br 0.80661 0.96049 0.56500 1.00000
  Br3 Br 0.83949 0.45087 0.60443 1.00000
  Br4 Br 0.50204 0.13025 0.77889 1.00000
  Br5 Br 0.43860 0.61776 0.73139 1.00000
  Br6 Br 0.86289 0.61397 0.07860 1.00000
  Br7 Br 0.13711 0.38603 0.92140 1.00000
  Br8 Br 0.49796 0.86975 0.22111 1.00000
  Br9 Br 0.56140 0.38224 0.26861 1.00000
  Br10 Br 0.19339 0.03951 0.43500 1.00000
  Br11 Br 0.16051 0.54913 0.39557 1.00000
  Br12 Br 0.77012 0.07594 0.01066 1.00000
Get direct link