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Hg5(OF2)2

Alexandria ALEX

Alex-ID: agm005656739 · Space group: P1 (#1)

Basic Information

Formula
Hg5(OF2)2
Alex-ID
agm005656739
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.27
ų
Cell a
3.7556
Å
Cell b
6.0369
Å
Cell c
9.9846
Å
α angle
82.35
°
β angle
70.43
°
γ angle
79.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5(OF2)2
Hg
5.00 · 45.5%
O
2.00 · 18.2%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.1665
eV/atom
Corrected total energy
-30.2350
eV
Raw total energy
-28.8304
eV

Electronic Structure

Indirect band gap
0.5942
eV
Direct band gap
1.0074
eV
DOS at Fermi level
-0.0827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1037_spg1

Decomposition

Hg3(OF)2 HgF

Computed at

2023-06-24 10:48:21.097522

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: agm005656739).

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 agm005656739
data_agm005656739
_cell_length_a     3.75559
_cell_length_b     6.03693
_cell_length_c     9.98464
_cell_angle_alpha  82.35011
_cell_angle_beta   70.43209
_cell_angle_gamma  79.80888
_cell_volume       209.26784
_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 0.09840 0.76731 0.74774 1.00000
  Hg2 Hg 0.93969 0.42645 0.09425 1.00000
  Hg3 Hg 0.10518 0.91998 0.24754 1.00000
  Hg4 Hg 0.77451 0.18847 0.76455 1.00000
  Hg5 Hg 0.54662 0.52117 0.45727 1.00000
  O1 O 0.34357 0.42379 0.67363 1.00000
  O2 O 0.71214 0.67511 0.24563 1.00000
  F1 F 0.14992 0.09655 0.01177 1.00000
  F2 F 0.92530 0.80978 0.49102 1.00000
  F3 F 0.37979 0.21057 0.26686 1.00000
  F4 F 0.56791 0.50387 0.92849 1.00000
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