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Tl2HgBr4

Alexandria ALEX

Alex-ID: agm003446367 · Space group: C2/m (#12)

Basic Information

Formula
Tl2HgBr4
Alex-ID
agm003446367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.58
ų
Cell a
4.6171
Å
Cell b
8.5382
Å
Cell c
8.5180
Å
α angle
125.28
°
β angle
105.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2HgBr4
Tl
2.00 · 28.6%
Hg
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.6669
eV/atom
Corrected total energy
-16.4533
eV
Raw total energy
-16.4533
eV

Electronic Structure

Indirect band gap
1.9064
eV
Direct band gap
1.9064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

TlHgBr3 TlBr

Computed at

2022-02-16 03:53:12.045703

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: agm003446367).

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 agm003446367
data_agm003446367
_cell_length_a     4.61714
_cell_length_b     8.53825
_cell_length_c     8.51797
_cell_angle_alpha  125.27824
_cell_angle_beta   105.72518
_cell_angle_gamma  90.00000
_cell_volume       258.58321
_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 0.65893 0.60009 0.31786 1.00000
  Tl2 Tl 0.34107 0.39991 0.68214 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.97249 0.26406 0.94499 1.00000
  Br2 Br 0.02751 0.73594 0.05501 1.00000
  Br3 Br 0.66650 0.23292 0.33300 1.00000
  Br4 Br 0.33350 0.76708 0.66700 1.00000
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