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Ag5Hg3F12

Alexandria ALEX

Alex-ID: agm005581024 · Space group: P-62m (#189)

Basic Information

Formula
Ag5Hg3F12
Alex-ID
agm005581024
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
316.48
ų
Cell a
3.7903
Å
Cell b
9.8190
Å
Cell c
9.8190
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Hg3F12
Ag
5.00 · 25.0%
Hg
3.00 · 15.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-1.4315
eV/atom
Corrected total energy
-61.0164
eV
Raw total energy
-61.0164
eV

Electronic Structure

Indirect band gap
0.1194
eV
Direct band gap
0.1396
eV
DOS at Fermi level
18.5818
Total magnetisation
1.0855
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

Ag2F3 HgF2 AgF

Computed at

2023-06-08 15:46:26.995222

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: agm005581024).

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 agm005581024
data_agm005581024
_cell_length_a     3.79035
_cell_length_b     9.81900
_cell_length_c     9.81900
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.47853
_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 0.00000 0.33333 0.66667 1.00000
  Ag2 Ag 0.00000 0.66667 0.33333 1.00000
  Ag3 Ag 0.00000 0.26457 1.00000 1.00000
  Ag4 Ag 0.00000 0.73543 0.73543 1.00000
  Ag5 Ag 0.00000 0.00000 0.26457 1.00000
  Hg1 Hg 0.50000 0.64377 1.00000 1.00000
  Hg2 Hg 0.50000 0.35623 0.35623 1.00000
  Hg3 Hg 0.50000 0.00000 0.64377 1.00000
  F1 F 0.00000 0.81784 1.00000 1.00000
  F2 F 0.00000 0.18216 0.18216 1.00000
  F3 F 0.00000 0.00000 0.81784 1.00000
  F4 F 0.00000 0.50347 0.00000 1.00000
  F5 F 0.00000 0.49653 0.49653 1.00000
  F6 F 0.00000 0.00000 0.50347 1.00000
  F7 F 0.50000 0.19868 0.45561 1.00000
  F8 F 0.50000 0.25693 0.80132 1.00000
  F9 F 0.50000 0.80132 0.25693 1.00000
  F10 F 0.50000 0.54439 0.74307 1.00000
  F11 F 0.50000 0.74307 0.54439 1.00000
  F12 F 0.50000 0.45561 0.19868 1.00000
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