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Ag5Hg2F12

Alexandria ALEX

Alex-ID: agm005642760 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Hg2F12
Alex-ID
agm005642760
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.79
ų
Cell a
6.6155
Å
Cell b
6.8568
Å
Cell c
8.3269
Å
α angle
98.79
°
β angle
90.00
°
γ angle
118.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Hg2F12
Ag
5.00 · 26.3%
Hg
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.4448
eV/atom
Corrected total energy
-59.4756
eV
Raw total energy
-59.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.3704
Total magnetisation
0.8921
μB

Additional Information

Prototype ID

A2B5C12_99_spg12

Decomposition

Ag2F3 AgF2 HgF2

Computed at

2023-06-23 06:23:04.138687

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: agm005642760).

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 agm005642760
data_agm005642760
_cell_length_a     6.61551
_cell_length_b     6.85676
_cell_length_c     8.32685
_cell_angle_alpha  98.78650
_cell_angle_beta   90.00000
_cell_angle_gamma  118.84278
_cell_volume       325.78751
_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 0.34417 0.68834 0.65104 1.00000
  Ag2 Ag 0.28834 0.57667 0.28208 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.71166 0.42333 0.71792 1.00000
  Ag5 Ag 0.65583 0.31166 0.34896 1.00000
  Hg1 Hg 0.76074 0.00000 0.00000 1.00000
  Hg2 Hg 0.23926 0.00000 0.00000 1.00000
  F1 F 0.96791 0.93582 0.18516 1.00000
  F2 F 0.08197 0.63214 0.81889 1.00000
  F3 F 0.55017 0.63214 0.81889 1.00000
  F4 F 0.13622 0.75061 0.48255 1.00000
  F5 F 0.61439 0.75061 0.48255 1.00000
  F6 F 0.54354 0.08708 0.83654 1.00000
  F7 F 0.45646 0.91292 0.16346 1.00000
  F8 F 0.86378 0.24939 0.51745 1.00000
  F9 F 0.38561 0.24939 0.51745 1.00000
  F10 F 0.91803 0.36786 0.18111 1.00000
  F11 F 0.44983 0.36786 0.18111 1.00000
  F12 F 0.03209 0.06418 0.81484 1.00000
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