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HEAS Data Platform · Materials Science Database

Li3Fe3OF7

Alexandria ALEX

Alex-ID: agm005227644 · Space group: Cm (#8)

Basic Information

Formula
Li3Fe3OF7
Alex-ID
agm005227644
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
161.68
ų
Cell a
6.1199
Å
Cell b
6.1199
Å
Cell c
6.2081
Å
α angle
60.67
°
β angle
60.67
°
γ angle
56.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Fe3OF7
Li
3.00 · 21.4%
Fe
3.00 · 21.4%
O
1.00 · 7.1%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-2.6005
eV/atom
Corrected total energy
-82.4390
eV
Raw total energy
-73.5377
eV

Electronic Structure

Indirect band gap
0.6617
eV
Direct band gap
0.6680
eV
DOS at Fermi level
-0.2592
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C3D7_3_spg160

Decomposition

FeO LiF FeF2

Computed at

2023-05-06 16:03:48.872510

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: agm005227644).

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 agm005227644
data_agm005227644
_cell_length_a     6.11995
_cell_length_b     6.11995
_cell_length_c     6.20812
_cell_angle_alpha  60.67263
_cell_angle_beta   60.67263
_cell_angle_gamma  56.84327
_cell_volume       161.67602
_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 0.38129 0.38129 0.34456 1.00000
  Li2 Li 0.00559 0.00559 0.99262 1.00000
  Li3 Li 0.36926 0.36926 0.89213 1.00000
  Fe1 Fe 0.75085 0.75085 0.78807 1.00000
  Fe2 Fe 0.41269 0.84567 0.36255 1.00000
  Fe3 Fe 0.84567 0.41269 0.36255 1.00000
  O1 O 0.60104 0.60104 0.15011 1.00000
  F1 F 0.15729 0.62471 0.61255 1.00000
  F2 F 0.62471 0.15729 0.61255 1.00000
  F3 F 0.13848 0.13848 0.11697 1.00000
  F4 F 0.11397 0.60703 0.13401 1.00000
  F5 F 0.13412 0.13412 0.58447 1.00000
  F6 F 0.60703 0.11397 0.13401 1.00000
  F7 F 0.60800 0.60800 0.66285 1.00000
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