Navigation

HEAS Data Platform · Materials Science Database

Li6FeO5F

Alexandria ALEX

Alex-ID: agm005221783 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li6FeO5F
Alex-ID
agm005221783
Elements
4
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.48
ų
Cell a
5.5048
Å
Cell b
5.6385
Å
Cell c
10.5563
Å
α angle
91.18
°
β angle
90.00
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6FeO5F
Li
12.00 · 46.2%
Fe
2.00 · 7.7%
O
10.00 · 38.5%
F
2.00 · 7.7%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-2.0309
eV/atom
Corrected total energy
-145.1186
eV
Raw total energy
-132.6297
eV

Electronic Structure

Indirect band gap
0.2343
eV
Direct band gap
0.2944
eV
DOS at Fermi level
1.4083
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5D6_5_spg1

Decomposition

Li2FeO2F Li5FeO4 LiF LiO8

Computed at

2023-05-10 14:31:32.947322

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: agm005221783).

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 agm005221783
data_agm005221783
_cell_length_a     5.50483
_cell_length_b     5.63853
_cell_length_c     10.55634
_cell_angle_alpha  91.17764
_cell_angle_beta   89.99874
_cell_angle_gamma  119.00653
_cell_volume       286.48032
_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 0.98611 0.31762 0.23350 1.00000
  Li2 Li 0.66660 0.34364 0.06948 1.00000
  Li3 Li 0.68830 0.32225 0.56921 1.00000
  Li4 Li 0.74099 0.71585 0.23595 1.00000
  Li5 Li 0.34170 0.97237 0.26196 1.00000
  Li6 Li 0.38506 0.37655 0.36407 1.00000
  Li7 Li 0.62364 0.95936 0.74665 1.00000
  Li8 Li 0.32096 0.31432 0.73651 1.00000
  Li9 Li 0.35646 0.68047 0.06516 1.00000
  Li10 Li 0.32676 0.65254 0.57197 1.00000
  Li11 Li 0.98477 0.37442 0.86149 1.00000
  Li12 Li 0.96922 0.71613 0.74693 1.00000
  Fe1 Fe 0.01626 0.01252 0.99973 1.00000
  Fe2 Fe 0.99997 0.99257 0.49992 1.00000
  O1 O 0.97742 0.02711 0.82969 1.00000
  O2 O 0.02827 0.03404 0.32990 1.00000
  O3 O 0.68309 0.97064 0.55390 1.00000
  O4 O 0.99780 0.69917 0.56634 1.00000
  O5 O 0.65357 0.33740 0.26448 1.00000
  O6 O 0.72386 0.70572 0.04990 1.00000
  O7 O 0.32424 0.29806 0.54302 1.00000
  O8 O 0.27431 0.63816 0.76138 1.00000
  O9 O 0.02020 0.33145 0.04129 1.00000
  O10 O 0.30788 0.01109 0.07755 1.00000
  F1 F 0.66680 0.32790 0.76899 1.00000
  F2 F 0.34986 0.64202 0.26869 1.00000
Get direct link