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Hg4Se2F3

Alexandria ALEX

Alex-ID: agm005657622 · Space group: C2/c (#15)

Basic Information

Formula
Hg4Se2F3
Alex-ID
agm005657622
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
432.42
ų
Cell a
7.7510
Å
Cell b
7.6931
Å
Cell c
7.6931
Å
α angle
87.10
°
β angle
103.85
°
γ angle
103.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Se2F3
Hg
8.00 · 44.4%
Se
4.00 · 22.2%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.9133
eV/atom
Corrected total energy
-41.8119
eV
Raw total energy
-41.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_876_spg15

Decomposition

Hg3(SeF)2 HgF

Computed at

2023-06-27 03:43:51.048977

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: agm005657622).

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 agm005657622
data_agm005657622
_cell_length_a     7.75099
_cell_length_b     7.69308
_cell_length_c     7.69308
_cell_angle_alpha  87.09972
_cell_angle_beta   103.85400
_cell_angle_gamma  103.85400
_cell_volume       432.41751
_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 0.59630 0.24138 0.92717 1.00000
  Hg2 Hg 0.90370 0.07283 0.75862 1.00000
  Hg3 Hg 0.40370 0.75862 0.07283 1.00000
  Hg4 Hg 0.09630 0.92717 0.24138 1.00000
  Hg5 Hg 0.00575 0.37790 0.32617 1.00000
  Hg6 Hg 0.49425 0.67383 0.62210 1.00000
  Hg7 Hg 0.99425 0.62210 0.67383 1.00000
  Hg8 Hg 0.50575 0.32617 0.37790 1.00000
  Se1 Se 0.71480 0.48919 0.17075 1.00000
  Se2 Se 0.78520 0.82925 0.51081 1.00000
  Se3 Se 0.28520 0.51081 0.82925 1.00000
  Se4 Se 0.21480 0.17075 0.48919 1.00000
  F1 F 0.96407 0.19782 0.02359 1.00000
  F2 F 0.53593 0.97641 0.80218 1.00000
  F3 F 0.03593 0.80218 0.97641 1.00000
  F4 F 0.46407 0.02359 0.19782 1.00000
  F5 F 0.75000 0.33793 0.66207 1.00000
  F6 F 0.25000 0.66207 0.33793 1.00000
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