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FeCl3

Alexandria ALEX

Alex-ID: agm005494350 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
FeCl3
Alex-ID
agm005494350
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
152.73
ų
Cell a
5.3453
Å
Cell b
5.3453
Å
Cell c
5.3453
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
0.9867
eV/atom
Formation energy
-0.1796
eV/atom
Corrected total energy
-25.8849
eV
Raw total energy
-25.8849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6917
Total magnetisation
8.7003
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

FeCl3

Computed at

2023-03-18 17:21:46.160346

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: agm005494350).

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 agm005494350
data_agm005494350
_cell_length_a     5.34528
_cell_length_b     5.34528
_cell_length_c     5.34528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.72508
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.75000 0.50000 1.00000
  Cl4 Cl 0.00000 0.25000 0.50000 1.00000
  Cl5 Cl 0.50000 0.00000 0.25000 1.00000
  Cl6 Cl 0.50000 0.00000 0.75000 1.00000
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