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FeCo3F8

Alexandria ALEX

Alex-ID: agm005996636 · Space group: C222 (#21)

Basic Information

Formula
FeCo3F8
Alex-ID
agm005996636
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
169.00
ų
Cell a
5.5902
Å
Cell b
5.5902
Å
Cell c
6.3318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo3F8
Fe
1.00 · 8.3%
Co
3.00 · 25.0%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2761
eV/atom
Formation energy
-2.1961
eV/atom
Corrected total energy
-67.5515
eV
Raw total energy
-59.1965
eV

Electronic Structure

Indirect band gap
2.2742
eV
Direct band gap
2.2742
eV
DOS at Fermi level
0.0000
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

CoF2 FeF2

Computed at

2023-09-08 01:41:33.306378

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: agm005996636).

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 agm005996636
data_agm005996636
_cell_length_a     5.59025
_cell_length_b     5.59025
_cell_length_c     6.33182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.34386
_cell_volume       168.99730
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.24340 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.75660 1.00000
  F1 F 0.70843 0.29157 0.50000 1.00000
  F2 F 0.71275 0.28725 0.00000 1.00000
  F3 F 0.70440 0.78793 0.76182 1.00000
  F4 F 0.78793 0.70440 0.23818 1.00000
  F5 F 0.21207 0.29560 0.23818 1.00000
  F6 F 0.29560 0.21207 0.76182 1.00000
  F7 F 0.28725 0.71275 0.00000 1.00000
  F8 F 0.29157 0.70843 0.50000 1.00000
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