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Hg(OF)2

Alexandria ALEX

Alex-ID: agm005241279 · Space group: Pbcn (#60)

Basic Information

Formula
Hg(OF)2
Alex-ID
agm005241279
Elements
3
Sites
20
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
258.27
ų
Cell a
5.3196
Å
Cell b
5.3985
Å
Cell c
8.9934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(OF)2
Hg
4.00 · 20.0%
O
8.00 · 40.0%
F
8.00 · 40.0%

Energy & Stability

Energy above hull
1.0195
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-57.3199
eV
Raw total energy
-51.7016
eV

Electronic Structure

Indirect band gap
0.1917
eV
Direct band gap
0.2903
eV
DOS at Fermi level
2.8634
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C2_1067_spg60

Decomposition

Hg(OF)2

Computed at

2023-05-08 08:04:28.046522

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: agm005241279).

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 agm005241279
data_agm005241279
_cell_length_a     5.31962
_cell_length_b     5.39852
_cell_length_c     8.99337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.27191
_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 0.75000 0.25880 0.50000 1.00000
  Hg2 Hg 0.25000 0.24120 0.00000 1.00000
  Hg3 Hg 0.25000 0.74120 0.50000 1.00000
  Hg4 Hg 0.75000 0.75880 0.00000 1.00000
  O1 O 0.41436 0.39204 0.36687 1.00000
  O2 O 0.91436 0.10796 0.13313 1.00000
  O3 O 0.58564 0.10796 0.86687 1.00000
  O4 O 0.08564 0.39204 0.63313 1.00000
  O5 O 0.58564 0.60796 0.63313 1.00000
  O6 O 0.08564 0.89204 0.86687 1.00000
  O7 O 0.41436 0.89204 0.13313 1.00000
  O8 O 0.91436 0.60796 0.36687 1.00000
  F1 F 0.11398 0.10885 0.36478 1.00000
  F2 F 0.61398 0.39115 0.13522 1.00000
  F3 F 0.88602 0.39115 0.86478 1.00000
  F4 F 0.38602 0.10885 0.63522 1.00000
  F5 F 0.88602 0.89115 0.63522 1.00000
  F6 F 0.38602 0.60885 0.86478 1.00000
  F7 F 0.11398 0.60885 0.13522 1.00000
  F8 F 0.61398 0.89115 0.36478 1.00000
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