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TlHg3Br7

Alexandria ALEX

Alex-ID: agm005961856 · Space group: C2/m (#12)

Basic Information

Formula
TlHg3Br7
Alex-ID
agm005961856
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.99
ų
Cell a
8.1791
Å
Cell b
9.3046
Å
Cell c
9.3046
Å
α angle
87.68
°
β angle
54.00
°
γ angle
54.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg3Br7
Tl
1.00 · 9.1%
Hg
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.4612
eV/atom
Corrected total energy
-20.2329
eV
Raw total energy
-20.2329
eV

Electronic Structure

Indirect band gap
1.8880
eV
Direct band gap
2.0084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_203_spg12

Decomposition

TlHgBr3 HgBr2

Computed at

2023-08-11 14:36:42.510578

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: agm005961856).

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 agm005961856
data_agm005961856
_cell_length_a     8.17905
_cell_length_b     9.30456
_cell_length_c     9.30456
_cell_angle_alpha  87.68332
_cell_angle_beta   53.99769
_cell_angle_gamma  53.99770
_cell_volume       409.99018
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.72601 0.27399 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 1.00000 0.27399 0.72601 1.00000
  Br1 Br 0.11899 0.06554 0.06554 1.00000
  Br2 Br 0.34732 0.93707 0.43983 1.00000
  Br3 Br 0.65268 0.56017 0.06293 1.00000
  Br4 Br 0.34732 0.43983 0.93707 1.00000
  Br5 Br 0.00000 0.50000 0.50000 1.00000
  Br6 Br 0.65268 0.06293 0.56017 1.00000
  Br7 Br 0.88101 0.93446 0.93446 1.00000
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