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Hg5O2F5

Alexandria ALEX

Alex-ID: agm003373375 · Space group: C2/m (#12)

Basic Information

Formula
Hg5O2F5
Alex-ID
agm003373375
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.71
ų
Cell a
3.5393
Å
Cell b
6.1910
Å
Cell c
9.7168
Å
α angle
106.64
°
β angle
90.00
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5O2F5
Hg
5.00 · 41.7%
O
2.00 · 16.7%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.2763
eV/atom
Corrected total energy
-34.1390
eV
Raw total energy
-32.7344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Hg3(OF)2 Hg4OF6 HgF

Computed at

2022-02-08 20:34:53.012943

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: agm003373375).

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 agm003373375
data_agm003373375
_cell_length_a     3.53931
_cell_length_b     6.19101
_cell_length_c     9.71682
_cell_angle_alpha  106.63689
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60921
_cell_volume       194.71152
_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 0.10413 0.20826 0.39415 1.00000
  Hg2 Hg 0.67614 0.35228 0.80579 1.00000
  Hg3 Hg 0.32386 0.64772 0.19421 1.00000
  Hg4 Hg 0.89587 0.79174 0.60585 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04264 0.08528 0.80127 1.00000
  O2 O 0.95736 0.91472 0.19873 1.00000
  F1 F 0.50000 0.00000 0.50000 1.00000
  F2 F 0.68254 0.36507 0.08376 1.00000
  F3 F 0.76877 0.53754 0.38613 1.00000
  F4 F 0.23123 0.46246 0.61387 1.00000
  F5 F 0.31746 0.63493 0.91624 1.00000
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