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HgOF3

Alexandria ALEX

Alex-ID: agm005754425 · Space group: P2_1/c (#14)

Basic Information

Formula
HgOF3
Alex-ID
agm005754425
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
331.34
ų
Cell a
6.9041
Å
Cell b
7.9278
Å
Cell c
6.3997
Å
α angle
108.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgOF3
Hg
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5309
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-53.9460
eV
Raw total energy
-51.1368
eV

Electronic Structure

Indirect band gap
1.0460
eV
Direct band gap
1.0984
eV
DOS at Fermi level
-0.0223
Total magnetisation
11.8995
μB

Additional Information

Prototype ID

ABC3_8605_spg14

Decomposition

OF HgF2

Computed at

2023-07-05 10:47:31.977301

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: agm005754425).

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 agm005754425
data_agm005754425
_cell_length_a     6.90406
_cell_length_b     7.92782
_cell_length_c     6.39973
_cell_angle_alpha  108.92809
_cell_angle_beta   89.99905
_cell_angle_gamma  89.99815
_cell_volume       331.34267
_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 0.74493 0.46498 0.59533 1.00000
  Hg2 Hg 0.25507 0.53502 0.40467 1.00000
  Hg3 Hg 0.24494 0.03502 0.90468 1.00000
  Hg4 Hg 0.75506 0.96498 0.09532 1.00000
  O1 O 0.81792 0.47218 0.10442 1.00000
  O2 O 0.18208 0.52782 0.89558 1.00000
  O3 O 0.31792 0.02783 0.39559 1.00000
  O4 O 0.68208 0.97217 0.60441 1.00000
  F1 F 0.67540 0.16072 0.43996 1.00000
  F2 F 0.32460 0.83928 0.56004 1.00000
  F3 F 0.17541 0.33928 0.06004 1.00000
  F4 F 0.82459 0.66072 0.93996 1.00000
  F5 F 0.56614 0.47661 0.28930 1.00000
  F6 F 0.43386 0.52339 0.71070 1.00000
  F7 F 0.06616 0.02340 0.21068 1.00000
  F8 F 0.93384 0.97660 0.78932 1.00000
  F9 F 0.94286 0.62140 0.39151 1.00000
  F10 F 0.05714 0.37860 0.60849 1.00000
  F11 F 0.44288 0.87859 0.10849 1.00000
  F12 F 0.55712 0.12141 0.89151 1.00000
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