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Fe3Cl4

Alexandria ALEX

Alex-ID: agm005486701 · Space group: P6/mmm (#191)

Basic Information

Formula
Fe3Cl4
Alex-ID
agm005486701
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
123.39
ų
Cell a
5.3442
Å
Cell b
5.3442
Å
Cell c
4.9886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Cl4
Fe
3.00 · 42.9%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
1.0525
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-29.8966
eV
Raw total energy
-29.8966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8704
Total magnetisation
10.4979
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

FeCl2 Fe

Computed at

2023-03-17 22:47:28.638143

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: agm005486701).

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 agm005486701
data_agm005486701
_cell_length_a     5.34423
_cell_length_b     5.34423
_cell_length_c     4.98864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.39070
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.25147 1.00000
  Cl2 Cl 0.00000 0.00000 0.74853 1.00000
  Cl3 Cl 0.66667 0.33333 0.50000 1.00000
  Cl4 Cl 0.33333 0.66667 0.50000 1.00000
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