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Fe(HgCl3)2

Alexandria ALEX

Alex-ID: agm005694048 · Space group: C2/c (#15)

Basic Information

Formula
Fe(HgCl3)2
Alex-ID
agm005694048
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.16
ų
Cell a
6.8225
Å
Cell b
10.2786
Å
Cell c
10.2786
Å
α angle
88.07
°
β angle
70.87
°
γ angle
70.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HgCl3)2
Fe
2.00 · 11.1%
Hg
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-51.2312
eV
Raw total energy
-51.2312
eV

Electronic Structure

Indirect band gap
0.0438
eV
Direct band gap
0.0736
eV
DOS at Fermi level
8.0600
Total magnetisation
7.9959
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

Fe3Cl8 HgCl HgCl2

Computed at

2023-07-06 18:33:04.048811

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: agm005694048).

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 agm005694048
data_agm005694048
_cell_length_a     6.82253
_cell_length_b     10.27864
_cell_length_c     10.27864
_cell_angle_alpha  88.07293
_cell_angle_beta   70.86581
_cell_angle_gamma  70.86579
_cell_volume       641.15630
_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
  Fe1 Fe 0.25000 0.21902 0.78098 1.00000
  Fe2 Fe 0.75000 0.78098 0.21902 1.00000
  Hg1 Hg 0.05311 0.64649 0.81368 1.00000
  Hg2 Hg 0.44689 0.18632 0.35351 1.00000
  Hg3 Hg 0.94689 0.35351 0.18632 1.00000
  Hg4 Hg 0.55311 0.81368 0.64649 1.00000
  Cl1 Cl 0.21391 0.78961 0.61898 1.00000
  Cl2 Cl 0.28609 0.38102 0.21039 1.00000
  Cl3 Cl 0.78609 0.21039 0.38102 1.00000
  Cl4 Cl 0.71391 0.61898 0.78961 1.00000
  Cl5 Cl 0.85315 0.79049 0.40603 1.00000
  Cl6 Cl 0.64685 0.59397 0.20951 1.00000
  Cl7 Cl 0.14685 0.20951 0.59397 1.00000
  Cl8 Cl 0.35315 0.40603 0.79049 1.00000
  Cl9 Cl 0.04624 0.77095 0.03024 1.00000
  Cl10 Cl 0.45376 0.96976 0.22905 1.00000
  Cl11 Cl 0.95376 0.22905 0.96976 1.00000
  Cl12 Cl 0.54624 0.03024 0.77095 1.00000
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