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Tl5(HgBr6)2

Alexandria ALEX

Alex-ID: agm003368635 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(HgBr6)2
Alex-ID
agm003368635
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
676.37
ų
Cell a
8.5239
Å
Cell b
9.6343
Å
Cell c
9.7111
Å
α angle
106.95
°
β angle
90.00
°
γ angle
116.26
°

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
0.0636
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-43.1026
eV
Raw total energy
-43.1026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

TlHgBr3 TlBr2

Computed at

2022-02-06 14:08:16.477670

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: agm003368635).

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 agm003368635
data_agm003368635
_cell_length_a     8.52390
_cell_length_b     9.63428
_cell_length_c     9.71110
_cell_angle_alpha  106.94978
_cell_angle_beta   90.00000
_cell_angle_gamma  116.25540
_cell_volume       676.37149
_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 0.29256 0.58511 0.63548 1.00000
  Tl2 Tl 0.32239 0.64478 0.17349 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.67761 0.35522 0.82651 1.00000
  Tl5 Tl 0.70744 0.41489 0.36452 1.00000
  Hg1 Hg 0.74154 1.00000 1.00000 1.00000
  Hg2 Hg 0.25846 0.00000 0.00000 1.00000
  Br1 Br 0.01497 0.02994 0.22029 1.00000
  Br2 Br 0.08983 0.67359 0.92333 1.00000
  Br3 Br 0.58376 0.67359 0.92333 1.00000
  Br4 Br 0.10421 0.74733 0.42192 1.00000
  Br5 Br 0.64312 0.74733 0.42192 1.00000
  Br6 Br 0.49279 0.98558 0.78253 1.00000
  Br7 Br 0.50721 0.01442 0.21747 1.00000
  Br8 Br 0.89579 0.25267 0.57808 1.00000
  Br9 Br 0.35688 0.25267 0.57808 1.00000
  Br10 Br 0.91017 0.32641 0.07667 1.00000
  Br11 Br 0.41624 0.32641 0.07667 1.00000
  Br12 Br 0.98503 0.97006 0.77971 1.00000
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