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Fe(HgCl)2

Alexandria ALEX

Alex-ID: agm002968366 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe(HgCl)2
Alex-ID
agm002968366
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
303.72
ų
Cell a
6.4295
Å
Cell b
6.4295
Å
Cell c
7.3471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HgCl)2
Cl
4.00 · 40.0%
Hg
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-0.4488
eV/atom
Corrected total energy
-27.8725
eV
Raw total energy
-27.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0674
eV
DOS at Fermi level
3.7477
Total magnetisation
7.6640
μB

Additional Information

Prototype ID

AB2C2_595_spg127

Decomposition

Hg FeCl2

Computed at

2017-07-04 23:33:43

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: agm002968366).

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 agm002968366
data_agm002968366
_cell_length_a     6.42951
_cell_length_b     6.42951
_cell_length_c     7.34713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.72036
_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
  Cl1 Cl 0.31568 0.81568 0.00000 1.00000
  Cl2 Cl 0.81568 0.68432 0.00000 1.00000
  Cl3 Cl 0.68432 0.18432 0.00000 1.00000
  Cl4 Cl 0.18432 0.31568 0.00000 1.00000
  Hg1 Hg 0.24828 0.74828 0.50000 1.00000
  Hg2 Hg 0.74828 0.75172 0.50000 1.00000
  Hg3 Hg 0.75172 0.25172 0.50000 1.00000
  Hg4 Hg 0.25172 0.24828 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
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