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Li2Fe3SnO8

Alexandria ALEX

Alex-ID: agm005278685 · Space group: R3m (#160)

Basic Information

Formula
Li2Fe3SnO8
Alex-ID
agm005278685
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
151.41
ų
Cell a
5.9470
Å
Cell b
5.9470
Å
Cell c
5.9470
Å
α angle
60.80
°
β angle
60.80
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe3SnO8
Li
2.00 · 14.3%
Fe
3.00 · 21.4%
Sn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2653
eV/atom
Formation energy
-1.7102
eV/atom
Corrected total energy
-96.8267
eV
Raw total energy
-83.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2372
Total magnetisation
7.9931
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

LiFeSnO4 LiFeO2 LiO8 Fe2O3

Computed at

2023-05-06 16:00:38.497743

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: agm005278685).

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 agm005278685
data_agm005278685
_cell_length_a     5.94697
_cell_length_b     5.94697
_cell_length_c     5.94697
_cell_angle_alpha  60.80232
_cell_angle_beta   60.80232
_cell_angle_gamma  60.80232
_cell_volume       151.41206
_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 0.11636 0.11636 0.11636 1.00000
  Li2 Li 0.49605 0.49605 0.49605 1.00000
  Fe1 Fe 0.01298 0.49665 0.49665 1.00000
  Fe2 Fe 0.49665 0.01298 0.49665 1.00000
  Fe3 Fe 0.49665 0.49665 0.01298 1.00000
  Sn1 Sn 0.89001 0.89001 0.89001 1.00000
  O1 O 0.25209 0.25209 0.25209 1.00000
  O2 O 0.24903 0.24903 0.70759 1.00000
  O3 O 0.24903 0.70759 0.24903 1.00000
  O4 O 0.70759 0.24903 0.24903 1.00000
  O5 O 0.29581 0.74344 0.74344 1.00000
  O6 O 0.74344 0.29581 0.74344 1.00000
  O7 O 0.74344 0.74344 0.29581 1.00000
  O8 O 0.75088 0.75088 0.75088 1.00000
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