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Fe5Cl

Alexandria ALEX

Alex-ID: agm005481535 · Space group: Cm (#8)

Basic Information

Formula
Fe5Cl
Alex-ID
agm005481535
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.97
ų
Cell a
4.8058
Å
Cell b
4.8058
Å
Cell c
6.0657
Å
α angle
74.09
°
β angle
74.09
°
γ angle
35.01
°

Composition

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

Energy & Stability

Energy above hull
0.5168
eV/atom
Formation energy
0.2309
eV/atom
Corrected total energy
-42.1819
eV
Raw total energy
-42.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.7641
Total magnetisation
13.2141
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

FeCl2 Fe

Computed at

2023-03-19 09:30:49.176065

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: agm005481535).

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 agm005481535
data_agm005481535
_cell_length_a     4.80579
_cell_length_b     4.80579
_cell_length_c     6.06572
_cell_angle_alpha  74.09126
_cell_angle_beta   74.09126
_cell_angle_gamma  35.00533
_cell_volume       76.97301
_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 0.29304 0.29304 0.40564 1.00000
  Fe2 Fe 0.64592 0.64592 0.71036 1.00000
  Fe3 Fe 0.62948 0.62948 0.24439 1.00000
  Fe4 Fe 0.96639 0.96639 0.56191 1.00000
  Fe5 Fe 0.30517 0.30517 0.88493 1.00000
  Cl1 Cl 0.99333 0.99333 0.02611 1.00000
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