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Tl2Hg2Br7

Alexandria ALEX

Alex-ID: agm005572046 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Hg2Br7
Alex-ID
agm005572046
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.49
ų
Cell a
8.3100
Å
Cell b
8.3100
Å
Cell c
7.0657
Å
α angle
83.08
°
β angle
83.08
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg2Br7
Tl
2.00 · 18.2%
Hg
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-22.5010
eV
Raw total energy
-22.5010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

TlHgBr3 TlBr2 HgBr2

Computed at

2023-06-09 14:54:46.815848

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: agm005572046).

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 agm005572046
data_agm005572046
_cell_length_a     8.30997
_cell_length_b     8.30997
_cell_length_c     7.06575
_cell_angle_alpha  83.07950
_cell_angle_beta   83.07950
_cell_angle_gamma  103.44905
_cell_volume       465.48517
_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 0.30448 0.69552 0.50000 1.00000
  Tl2 Tl 0.69552 0.30448 0.50000 1.00000
  Hg1 Hg 0.24096 0.24096 0.09810 1.00000
  Hg2 Hg 0.75904 0.75904 0.90190 1.00000
  Br1 Br 0.07707 0.42567 0.28983 1.00000
  Br2 Br 0.57433 0.92293 0.71017 1.00000
  Br3 Br 0.92293 0.57433 0.71017 1.00000
  Br4 Br 0.42567 0.07707 0.28983 1.00000
  Br5 Br 0.59318 0.59318 0.24765 1.00000
  Br6 Br 0.00000 0.00000 0.00000 1.00000
  Br7 Br 0.40682 0.40682 0.75235 1.00000
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