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Hg2BrF3

Alexandria ALEX

Alex-ID: agm005691587 · Space group: C2/m (#12)

Basic Information

Formula
Hg2BrF3
Alex-ID
agm005691587
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.54
ų
Cell a
4.2197
Å
Cell b
6.9334
Å
Cell c
9.5520
Å
α angle
116.34
°
β angle
78.43
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2BrF3
Hg
4.00 · 33.3%
Br
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.3795
eV/atom
Corrected total energy
-29.8668
eV
Raw total energy
-29.8668
eV

Electronic Structure

Indirect band gap
1.4329
eV
Direct band gap
1.5564
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1644_spg12

Decomposition

Hg2Br3F HgF2

Computed at

2023-08-17 21:05:09.629558

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: agm005691587).

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 agm005691587
data_agm005691587
_cell_length_a     4.21968
_cell_length_b     6.93337
_cell_length_c     9.55196
_cell_angle_alpha  116.34384
_cell_angle_beta   78.42795
_cell_angle_gamma  107.12258
_cell_volume       238.53557
_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
  Hg1 Hg 0.35491 0.98504 0.77931 1.00000
  Hg2 Hg 0.64509 0.01496 0.22069 1.00000
  Hg3 Hg 0.88007 0.66514 0.39465 1.00000
  Hg4 Hg 0.11993 0.33486 0.60535 1.00000
  Br1 Br 0.15350 0.70330 0.89367 1.00000
  Br2 Br 0.84650 0.29670 0.10633 1.00000
  F1 F 0.31198 0.65026 0.52030 1.00000
  F2 F 0.91334 0.97857 0.64192 1.00000
  F3 F 0.51227 0.29136 0.75644 1.00000
  F4 F 0.48773 0.70864 0.24356 1.00000
  F5 F 0.08666 0.02143 0.35808 1.00000
  F6 F 0.68802 0.34974 0.47970 1.00000
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