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Li2FeO2F

Alexandria ALEX

Alex-ID: agm005285173 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2FeO2F
Alex-ID
agm005285173
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.64
ų
Cell a
5.1507
Å
Cell b
5.1507
Å
Cell c
9.7780
Å
α angle
85.28
°
β angle
85.28
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeO2F
Li
8.00 · 33.3%
Fe
4.00 · 16.7%
O
8.00 · 33.3%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-2.2862
eV/atom
Corrected total energy
-149.3777
eV
Raw total energy
-132.8274
eV

Electronic Structure

Indirect band gap
1.3400
eV
Direct band gap
1.4551
eV
DOS at Fermi level
-0.0004
Total magnetisation
16.0481
μB

Additional Information

Prototype ID

ABC2D2_18_spg5

Decomposition

Li2FeO2F

Computed at

2023-05-09 14:54:39.310889

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: agm005285173).

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 agm005285173
data_agm005285173
_cell_length_a     5.15074
_cell_length_b     5.15074
_cell_length_c     9.77801
_cell_angle_alpha  85.28160
_cell_angle_beta   85.28160
_cell_angle_gamma  119.54638
_cell_volume       222.64413
_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 0.62948 0.81500 0.99648 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.37052 0.18500 0.00352 1.00000
  Li4 Li 0.26180 0.73820 0.25000 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Li6 Li 0.18500 0.37052 0.50352 1.00000
  Li7 Li 0.81500 0.62948 0.49648 1.00000
  Li8 Li 0.73820 0.26180 0.75000 1.00000
  Fe1 Fe 0.58356 0.41644 0.25000 1.00000
  Fe2 Fe 0.90290 0.09710 0.25000 1.00000
  Fe3 Fe 0.09710 0.90290 0.75000 1.00000
  Fe4 Fe 0.41644 0.58356 0.75000 1.00000
  O1 O 0.70596 0.56995 0.85835 1.00000
  O2 O 0.64035 0.15071 0.13287 1.00000
  O3 O 0.56995 0.70596 0.35835 1.00000
  O4 O 0.15071 0.64035 0.63287 1.00000
  O5 O 0.35965 0.84929 0.86713 1.00000
  O6 O 0.29404 0.43005 0.14165 1.00000
  O7 O 0.84929 0.35965 0.36713 1.00000
  O8 O 0.43005 0.29404 0.64165 1.00000
  F1 F 0.02137 0.18718 0.87970 1.00000
  F2 F 0.18718 0.02137 0.37970 1.00000
  F3 F 0.97863 0.81282 0.12030 1.00000
  F4 F 0.81282 0.97863 0.62030 1.00000
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