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Hg3SeF4

Alexandria ALEX

Alex-ID: agm006099861 · Space group: Cc (#9)

Basic Information

Formula
Hg3SeF4
Alex-ID
agm006099861
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
333.49
ų
Cell a
6.3907
Å
Cell b
6.7617
Å
Cell c
9.4193
Å
α angle
108.94
°
β angle
90.00
°
γ angle
118.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3SeF4
Hg
6.00 · 37.5%
Se
2.00 · 12.5%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.3813
eV/atom
Corrected total energy
-42.6125
eV
Raw total energy
-42.6125
eV

Electronic Structure

Indirect band gap
1.6583
eV
Direct band gap
1.7975
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

Hg3(SeF)2 SeF4 HgF

Computed at

2023-09-24 17:43:33.826298

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: agm006099861).

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 agm006099861
data_agm006099861
_cell_length_a     6.39074
_cell_length_b     6.76174
_cell_length_c     9.41930
_cell_angle_alpha  108.94468
_cell_angle_beta   90.00000
_cell_angle_gamma  118.20099
_cell_volume       333.48821
_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 0.64429 0.30497 0.90331 1.00000
  Hg2 Hg 0.66068 0.30497 0.40331 1.00000
  Hg3 Hg 0.30146 0.61363 0.60525 1.00000
  Hg4 Hg 0.31217 0.61363 0.10525 1.00000
  Hg5 Hg 0.88676 0.83423 0.80004 1.00000
  Hg6 Hg 0.94747 0.83423 0.30004 1.00000
  Se1 Se 0.69208 0.00727 0.68448 1.00000
  Se2 Se 0.31519 0.00727 0.18448 1.00000
  F1 F 0.26304 0.26114 0.97662 1.00000
  F2 F 0.99810 0.26114 0.47662 1.00000
  F3 F 0.54311 0.40949 0.64222 1.00000
  F4 F 0.86638 0.40949 0.14222 1.00000
  F5 F 0.08950 0.66656 0.83084 1.00000
  F6 F 0.57705 0.66656 0.33084 1.00000
  F7 F 0.97760 0.68246 0.50708 1.00000
  F8 F 0.70486 0.68246 0.00708 1.00000
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