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FeCl3

Alexandria ALEX

Alex-ID: agm005497065 · Space group: Pmmn (#59)

Basic Information

Formula
FeCl3
Alex-ID
agm005497065
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
210.71
ų
Cell a
3.4669
Å
Cell b
4.8113
Å
Cell c
12.6319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCl3
Fe
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-1.0669
eV/atom
Corrected total energy
-32.9836
eV
Raw total energy
-32.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0864
eV
DOS at Fermi level
2.7560
Total magnetisation
9.6908
μB

Additional Information

Prototype ID

AB3_959_spg59

Decomposition

FeCl3

Computed at

2023-03-18 17:43:07.344834

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: agm005497065).

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 agm005497065
data_agm005497065
_cell_length_a     3.46695
_cell_length_b     4.81135
_cell_length_c     12.63194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.70946
_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 0.73536 0.00000 0.00000 1.00000
  Fe2 Fe 0.26464 0.50000 0.50000 1.00000
  Cl1 Cl 0.73489 0.50000 0.00000 1.00000
  Cl2 Cl 0.26511 0.00000 0.50000 1.00000
  Cl3 Cl 0.23518 0.00000 0.86858 1.00000
  Cl4 Cl 0.23518 0.00000 0.13142 1.00000
  Cl5 Cl 0.76482 0.50000 0.36858 1.00000
  Cl6 Cl 0.76482 0.50000 0.63142 1.00000
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