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Li4FeO3F

Alexandria ALEX

Alex-ID: agm005234728 · Space group: Cc (#9)

Basic Information

Formula
Li4FeO3F
Alex-ID
agm005234728
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
198.62
ų
Cell a
5.6384
Å
Cell b
5.6384
Å
Cell c
6.2491
Å
α angle
89.61
°
β angle
89.61
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4FeO3F
Li
8.00 · 44.4%
Fe
2.00 · 11.1%
O
6.00 · 33.3%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-2.2222
eV/atom
Corrected total energy
-104.8266
eV
Raw total energy
-95.1469
eV

Electronic Structure

Indirect band gap
2.5414
eV
Direct band gap
2.5414
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9994
μB

Additional Information

Prototype ID

ABC3D4_63_spg9

Decomposition

Li2FeO2F Li5FeO4 LiF

Computed at

2023-05-07 14:17:28.154204

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: agm005234728).

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 agm005234728
data_agm005234728
_cell_length_a     5.63845
_cell_length_b     5.63845
_cell_length_c     6.24911
_cell_angle_alpha  89.60798
_cell_angle_beta   89.60798
_cell_angle_gamma  88.76276
_cell_volume       198.61698
_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 0.97173 0.85052 0.69430 1.00000
  Li2 Li 0.17128 0.17315 0.50344 1.00000
  Li3 Li 0.17315 0.17128 0.00344 1.00000
  Li4 Li 0.36129 0.68171 0.78441 1.00000
  Li5 Li 0.60992 0.85450 0.51101 1.00000
  Li6 Li 0.68171 0.36129 0.28441 1.00000
  Li7 Li 0.85450 0.60992 0.01101 1.00000
  Li8 Li 0.85052 0.97173 0.19430 1.00000
  Fe1 Fe 0.31478 0.69945 0.24931 1.00000
  Fe2 Fe 0.69945 0.31478 0.74931 1.00000
  O1 O 0.13871 0.81222 0.01378 1.00000
  O2 O 0.25380 0.83464 0.51665 1.00000
  O3 O 0.64425 0.70829 0.23382 1.00000
  O4 O 0.70829 0.64425 0.73382 1.00000
  O5 O 0.83464 0.25380 0.01665 1.00000
  O6 O 0.81222 0.13871 0.51378 1.00000
  F1 F 0.33678 0.30365 0.76032 1.00000
  F2 F 0.30365 0.33678 0.26032 1.00000
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