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TlHgBrO2

Alexandria ALEX

Alex-ID: agm005014379 · Space group: P2_1/m (#11)

Basic Information

Formula
TlHgBrO2
Alex-ID
agm005014379
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.77
ų
Cell a
4.1431
Å
Cell b
6.8358
Å
Cell c
8.5100
Å
α angle
87.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgBrO2
Tl
2.00 · 20.0%
Hg
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.6798
eV/atom
Corrected total energy
-35.4305
eV
Raw total energy
-32.6213
eV

Electronic Structure

Indirect band gap
0.0062
eV
Direct band gap
0.3714
eV
DOS at Fermi level
3.1733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

Hg5(BrO2)2 Tl2O3 HgBr2

Computed at

2022-07-04 20:49:34.651874

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: agm005014379).

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 agm005014379
data_agm005014379
_cell_length_a     4.14312
_cell_length_b     6.83585
_cell_length_c     8.50996
_cell_angle_alpha  87.39629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.76797
_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 0.25000 0.94330 0.85035 1.00000
  Tl2 Tl 0.75000 0.05670 0.14965 1.00000
  Hg1 Hg 0.75000 0.19599 0.57467 1.00000
  Hg2 Hg 0.25000 0.80401 0.42533 1.00000
  Br1 Br 0.75000 0.41529 0.27755 1.00000
  Br2 Br 0.25000 0.58471 0.72245 1.00000
  O1 O 0.75000 0.06221 0.88451 1.00000
  O2 O 0.25000 0.93779 0.11549 1.00000
  O3 O 0.25000 0.10267 0.61213 1.00000
  O4 O 0.75000 0.89733 0.38787 1.00000
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