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FeCl2

Alexandria ALEX

Alex-ID: agm005442505 · Space group: C2/m (#12)

Basic Information

Formula
FeCl2
Alex-ID
agm005442505
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.93
ų
Cell a
7.2009
Å
Cell b
7.2009
Å
Cell c
7.7437
Å
α angle
69.00
°
β angle
69.00
°
γ angle
26.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCl2
Fe
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.9726
eV/atom
Corrected total energy
-27.7763
eV
Raw total energy
-27.7763
eV

Electronic Structure

Indirect band gap
0.0760
eV
Direct band gap
0.1091
eV
DOS at Fermi level
4.5285
Total magnetisation
8.0182
μB

Additional Information

Prototype ID

AB2_300_spg12

Decomposition

FeCl2

Computed at

2023-03-19 09:12:00.485723

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: agm005442505).

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 agm005442505
data_agm005442505
_cell_length_a     7.20092
_cell_length_b     7.20092
_cell_length_c     7.74372
_cell_angle_alpha  68.99606
_cell_angle_beta   68.99606
_cell_angle_gamma  26.73508
_cell_volume       167.93201
_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 0.47753 0.47753 0.18134 1.00000
  Fe2 Fe 0.52247 0.52247 0.81866 1.00000
  Cl1 Cl 0.85050 0.85050 0.26028 1.00000
  Cl2 Cl 0.08923 0.08923 0.21133 1.00000
  Cl3 Cl 0.14950 0.14950 0.73972 1.00000
  Cl4 Cl 0.91077 0.91077 0.78867 1.00000
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