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AgHgF5

Alexandria ALEX

Alex-ID: agm005738366 · Space group: C2/c (#15)

Basic Information

Formula
AgHgF5
Alex-ID
agm005738366
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.63
ų
Cell a
5.3871
Å
Cell b
5.3802
Å
Cell c
8.1494
Å
α angle
93.61
°
β angle
93.55
°
γ angle
101.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgF5
Ag
2.00 · 14.3%
Hg
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.4728
eV/atom
Corrected total energy
-41.2489
eV
Raw total energy
-41.2489
eV

Electronic Structure

Indirect band gap
1.0561
eV
Direct band gap
1.1113
eV
DOS at Fermi level
-0.0222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_920_spg15

Decomposition

Ag2HgF8 HgF2

Computed at

2023-07-17 12:12:00.568244

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: agm005738366).

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 agm005738366
data_agm005738366
_cell_length_a     5.38710
_cell_length_b     5.38023
_cell_length_c     8.14942
_cell_angle_alpha  93.61182
_cell_angle_beta   93.54673
_cell_angle_gamma  101.13425
_cell_volume       230.63341
_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
  Ag1 Ag 0.91071 0.58930 0.24987 1.00000
  Ag2 Ag 0.08929 0.41070 0.75013 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  F1 F 0.61145 0.63574 0.11652 1.00000
  F2 F 0.21967 0.58045 0.39359 1.00000
  F3 F 0.40800 0.09399 0.25015 1.00000
  F4 F 0.86413 0.88889 0.38341 1.00000
  F5 F 0.13587 0.11111 0.61659 1.00000
  F6 F 0.91978 0.27995 0.10589 1.00000
  F7 F 0.08022 0.72005 0.89411 1.00000
  F8 F 0.59200 0.90601 0.74985 1.00000
  F9 F 0.78033 0.41955 0.60641 1.00000
  F10 F 0.38855 0.36426 0.88348 1.00000
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