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Tl2Cu2HgBr6

Alexandria ALEX

Alex-ID: agm004577458 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cu2HgBr6
Alex-ID
agm004577458
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.43
ų
Cell a
7.6268
Å
Cell b
7.9301
Å
Cell c
7.7008
Å
α angle
116.06
°
β angle
90.00
°
γ angle
118.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu2HgBr6
Tl
2.00 · 18.2%
Cu
2.00 · 18.2%
Hg
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.4786
eV/atom
Corrected total energy
-28.7154
eV
Raw total energy
-28.7154
eV

Electronic Structure

Indirect band gap
0.3502
eV
Direct band gap
0.3669
eV
DOS at Fermi level
0.0130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

TlHgBr3 CuBr TlBr

Computed at

2022-06-25 17:29:44.181071

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: agm004577458).

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 agm004577458
data_agm004577458
_cell_length_a     7.62678
_cell_length_b     7.93013
_cell_length_c     7.70085
_cell_angle_alpha  116.05613
_cell_angle_beta   90.00000
_cell_angle_gamma  118.74246
_cell_volume       353.42976
_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 0.73847 0.47695 0.21233 1.00000
  Tl2 Tl 0.26153 0.52305 0.78767 1.00000
  Cu1 Cu 0.94927 0.89854 0.79470 1.00000
  Cu2 Cu 0.05073 0.10146 0.20530 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.75513 0.51025 0.65543 1.00000
  Br2 Br 0.19155 0.88498 0.19355 1.00000
  Br3 Br 0.30657 0.11502 0.80645 1.00000
  Br4 Br 0.80845 0.11502 0.80645 1.00000
  Br5 Br 0.69343 0.88498 0.19355 1.00000
  Br6 Br 0.24487 0.48975 0.34457 1.00000
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