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FeCl5

Alexandria ALEX

Alex-ID: agm010195673 · Space group: P1 (#1)

Basic Information

Formula
FeCl5
Alex-ID
agm010195673
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
466.62
ų
Cell a
7.5184
Å
Cell b
12.4462
Å
Cell c
12.0664
Å
α angle
148.63
°
β angle
120.44
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCl5
Fe
2.00 · 16.7%
Cl
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.9599
eV/atom
Corrected total energy
-40.9828
eV
Raw total energy
-40.9828
eV

Electronic Structure

Indirect band gap
0.9394
eV
Direct band gap
0.9486
eV
DOS at Fermi level
-0.1158
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

AB5_1704_spg1

Decomposition

FeCl6 FeCl3

Computed at

2024-05-11 20:14:35.666273

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: agm010195673).

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 agm010195673
data_agm010195673
_cell_length_a     7.51837
_cell_length_b     12.44620
_cell_length_c     12.06644
_cell_angle_alpha  148.62840
_cell_angle_beta   120.43898
_cell_angle_gamma  75.08213
_cell_volume       466.61939
_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 0.87887 0.93567 0.85337 1.00000
  Fe2 Fe 0.02536 0.49869 0.94073 1.00000
  Cl1 Cl 0.59359 0.69131 0.62896 1.00000
  Cl2 Cl 0.06110 0.80704 0.68826 1.00000
  Cl3 Cl 0.84854 0.62900 0.11144 1.00000
  Cl4 Cl 0.53660 0.98246 0.56704 1.00000
  Cl5 Cl 0.29126 0.77034 0.16175 1.00000
  Cl6 Cl 0.75441 0.30706 0.55627 1.00000
  Cl7 Cl 0.77105 0.19570 0.95613 1.00000
  Cl8 Cl 0.16517 0.28254 0.86911 1.00000
  Cl9 Cl 0.94024 0.23371 0.40731 1.00000
  Cl10 Cl 0.13380 0.16645 0.25962 1.00000
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