Navigation

HEAS Data Platform · Materials Science Database

Fe5Cl

Alexandria ALEX

Alex-ID: agm005457327 · Space group: Amm2 (#38)

Basic Information

Formula
Fe5Cl
Alex-ID
agm005457327
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
78.46
ų
Cell a
6.8037
Å
Cell b
6.8037
Å
Cell c
4.0697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Cl
Fe
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5236
eV/atom
Formation energy
0.2377
eV/atom
Corrected total energy
-42.1408
eV
Raw total energy
-42.1408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.4690
Total magnetisation
13.1085
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

FeCl2 Fe

Computed at

2023-03-19 09:01:27.243697

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: agm005457327).

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 agm005457327
data_agm005457327
_cell_length_a     6.80366
_cell_length_b     6.80366
_cell_length_c     4.06974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.38566
_cell_volume       78.46491
_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 0.29902 0.70098 0.00000 1.00000
  Fe2 Fe 0.65233 0.34767 0.00000 1.00000
  Fe3 Fe 0.44356 0.55644 0.50000 1.00000
  Fe4 Fe 0.79202 0.20798 0.50000 1.00000
  Fe5 Fe 0.14037 0.85963 0.50000 1.00000
  Cl1 Cl 0.00603 0.99397 0.00000 1.00000
Get direct link