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Fe(HCl2)2

Alexandria ALEX

Alex-ID: agm006044667 · Space group: P-1 (#2)

Basic Information

Formula
Fe(HCl2)2
Alex-ID
agm006044667
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.24
ų
Cell a
3.5762
Å
Cell b
7.4254
Å
Cell c
6.0095
Å
α angle
87.14
°
β angle
82.44
°
γ angle
100.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(HCl2)2
Fe
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.9279
eV/atom
Corrected total energy
-26.4528
eV
Raw total energy
-26.4528
eV

Electronic Structure

Indirect band gap
0.0032
eV
Direct band gap
0.0290
eV
DOS at Fermi level
4.1801
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4_1895_spg2

Decomposition

HCl FeCl2

Computed at

2023-07-11 10:15:26.159975

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: agm006044667).

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 agm006044667
data_agm006044667
_cell_length_a     3.57622
_cell_length_b     7.42541
_cell_length_c     6.00948
_cell_angle_alpha  87.13893
_cell_angle_beta   82.44256
_cell_angle_gamma  100.23281
_cell_volume       155.23911
_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 0.00001 0.07145 0.00005 1.00000
  H1 H 0.69846 0.84908 0.47713 1.00000
  H2 H 0.30152 0.29383 0.52296 1.00000
  Cl1 Cl 0.50586 0.92657 0.79849 1.00000
  Cl2 Cl 0.15202 0.35856 0.70915 1.00000
  Cl3 Cl 0.49415 0.21633 0.20162 1.00000
  Cl4 Cl 0.84798 0.78435 0.29096 1.00000
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