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TlHgBr2F

Alexandria ALEX

Alex-ID: agm005000951 · Space group: P2_1/m (#11)

Basic Information

Formula
TlHgBr2F
Alex-ID
agm005000951
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
311.00
ų
Cell a
4.2012
Å
Cell b
9.2908
Å
Cell c
8.2770
Å
α angle
105.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgBr2F
Tl
2.00 · 20.0%
Hg
2.00 · 20.0%
Br
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.0466
eV/atom
Corrected total energy
-25.4529
eV
Raw total energy
-25.4529
eV

Electronic Structure

Indirect band gap
2.1940
eV
Direct band gap
2.3464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1588_spg11

Decomposition

Tl2Hg(BrF)2 HgBr2

Computed at

2022-07-04 07:25:55.304617

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: agm005000951).

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 agm005000951
data_agm005000951
_cell_length_a     4.20115
_cell_length_b     9.29082
_cell_length_c     8.27701
_cell_angle_alpha  105.71113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.99900
_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 0.59197 0.22382 1.00000
  Tl2 Tl 0.75000 0.40803 0.77618 1.00000
  Hg1 Hg 0.25000 0.81684 0.84587 1.00000
  Hg2 Hg 0.75000 0.18316 0.15413 1.00000
  Br1 Br 0.75000 0.72618 0.61959 1.00000
  Br2 Br 0.75000 0.87794 0.11558 1.00000
  Br3 Br 0.25000 0.27382 0.38041 1.00000
  Br4 Br 0.25000 0.12206 0.88442 1.00000
  F1 F 0.25000 0.57663 0.89859 1.00000
  F2 F 0.75000 0.42337 0.10141 1.00000
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