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LiFe6(OF2)4

Alexandria ALEX

Alex-ID: agm005285305 · Space group: C2 (#5)

Basic Information

Formula
LiFe6(OF2)4
Alex-ID
agm005285305
Elements
4
Sites
19
Space group
C2 (#5)
Crystal system
monoclinic
Volume
222.30
ų
Cell a
5.7915
Å
Cell b
5.7915
Å
Cell c
7.5072
Å
α angle
73.58
°
β angle
73.58
°
γ angle
70.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe6(OF2)4
Li
1.00 · 5.3%
Fe
6.00 · 31.6%
O
4.00 · 21.1%
F
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-2.3299
eV/atom
Corrected total energy
-128.1548
eV
Raw total energy
-108.9477
eV

Electronic Structure

Indirect band gap
1.6060
eV
Direct band gap
1.6268
eV
DOS at Fermi level
-0.0001
Total magnetisation
27.0267
μB

Additional Information

Prototype ID

AB4C6D8_6_spg5

Decomposition

Li3FeF6 Fe2O3 FeF2

Computed at

2023-05-07 21:20:46.834279

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: agm005285305).

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 agm005285305
data_agm005285305
_cell_length_a     5.79151
_cell_length_b     5.79151
_cell_length_c     7.50725
_cell_angle_alpha  73.57913
_cell_angle_beta   73.57913
_cell_angle_gamma  70.18183
_cell_volume       222.30417
_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
  Li1 Li 0.75217 0.24783 0.50000 1.00000
  Fe1 Fe 0.65290 0.64445 0.84231 1.00000
  Fe2 Fe 0.26950 0.33106 0.68048 1.00000
  Fe3 Fe 0.66894 0.73050 0.31952 1.00000
  Fe4 Fe 0.35555 0.34710 0.15769 1.00000
  Fe5 Fe 0.13724 0.86276 0.50000 1.00000
  Fe6 Fe 0.00172 0.99828 0.00000 1.00000
  O1 O 0.38006 0.02336 0.32466 1.00000
  O2 O 0.97664 0.61994 0.67534 1.00000
  O3 O 0.69824 0.30176 0.00000 1.00000
  O4 O 0.29708 0.70292 0.00000 1.00000
  F1 F 0.57002 0.02772 0.67834 1.00000
  F2 F 0.97228 0.42998 0.32166 1.00000
  F3 F 0.91732 0.95057 0.29058 1.00000
  F4 F 0.20991 0.22822 0.98154 1.00000
  F5 F 0.54622 0.55004 0.63580 1.00000
  F6 F 0.77178 0.79009 0.01846 1.00000
  F7 F 0.44996 0.45378 0.36420 1.00000
  F8 F 0.04943 0.08268 0.70942 1.00000
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