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Hg6OF2

Alexandria ALEX

Alex-ID: agm097488779 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hg6OF2
Alex-ID
agm097488779
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
213.54
ų
Cell a
4.5384
Å
Cell b
4.5384
Å
Cell c
10.3677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6OF2
Hg
6.00 · 66.7%
O
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.5808
eV/atom
Corrected total energy
-15.1925
eV
Raw total energy
-14.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5356
eV
DOS at Fermi level
1.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

HgO Hg HgF

Computed at

2025-04-07 04:55:07

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: agm097488779).

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 agm097488779
data_agm097488779
_cell_length_a     4.53841
_cell_length_b     4.53841
_cell_length_c     10.36770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.54498
_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 0.00000 0.00000 0.77923 1.00000
  Hg2 Hg 0.00000 0.00000 0.22077 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.63371 1.00000
  F2 F 0.50000 0.50000 0.36629 1.00000
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