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Fe4SeCl8

Alexandria ALEX

Alex-ID: agm097664871 · Space group: P1 (#1)

Basic Information

Formula
Fe4SeCl8
Alex-ID
agm097664871
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.68
ų
Cell a
3.7433
Å
Cell b
10.3738
Å
Cell c
9.7592
Å
α angle
112.45
°
β angle
90.43
°
γ angle
81.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4SeCl8
Fe
4.00 · 30.8%
Se
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.9237
eV/atom
Corrected total energy
-59.3801
eV
Raw total energy
-59.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
15.0951
Total magnetisation
15.2632
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Fe3Cl8 FeSe2 FeCl2

Computed at

2025-06-12 21:43:29

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: agm097664871).

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 agm097664871
data_agm097664871
_cell_length_a     3.74327
_cell_length_b     10.37378
_cell_length_c     9.75925
_cell_angle_alpha  112.45383
_cell_angle_beta   90.43390
_cell_angle_gamma  81.29096
_cell_volume       345.67664
_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 0.02085 0.90468 0.07123 1.00000
  Fe2 Fe 0.15836 0.55425 0.17476 1.00000
  Fe3 Fe 0.08521 0.61216 0.62058 1.00000
  Fe4 Fe 0.93069 0.17701 0.51858 1.00000
  Se1 Se 0.48858 0.97805 0.98035 1.00000
  Cl1 Cl 0.06544 0.79224 0.24777 1.00000
  Cl2 Cl 0.69696 0.45540 0.03486 1.00000
  Cl3 Cl 0.81328 0.41589 0.63683 1.00000
  Cl4 Cl 0.53809 0.74326 0.60570 1.00000
  Cl5 Cl 0.93480 0.11899 0.27265 1.00000
  Cl6 Cl 0.19763 0.46700 0.35490 1.00000
  Cl7 Cl 0.10335 0.68837 0.88697 1.00000
  Cl8 Cl 0.46677 0.09270 0.59483 1.00000
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