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LiFeSi3O8

Alexandria ALEX

Alex-ID: agm005256529 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiFeSi3O8
Alex-ID
agm005256529
Elements
4
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
383.80
ų
Cell a
8.1261
Å
Cell b
8.1261
Å
Cell c
7.2090
Å
α angle
77.35
°
β angle
77.35
°
γ angle
117.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeSi3O8
Li
2.00 · 7.7%
Fe
2.00 · 7.7%
Si
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.8648
eV/atom
Corrected total energy
-207.1074
eV
Raw total energy
-190.4048
eV

Electronic Structure

Indirect band gap
3.3340
eV
Direct band gap
3.3434
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8977
μB

Additional Information

Prototype ID

ABC3D8_59_spg5

Decomposition

LiFe(SiO3)2 SiO2

Computed at

2023-05-10 15:54:40.984158

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: agm005256529).

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 agm005256529
data_agm005256529
_cell_length_a     8.12609
_cell_length_b     8.12609
_cell_length_c     7.20904
_cell_angle_alpha  77.35485
_cell_angle_beta   77.35485
_cell_angle_gamma  117.28849
_cell_volume       383.79841
_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 0.84463 0.61138 0.12588 1.00000
  Li2 Li 0.38862 0.15537 0.87412 1.00000
  Fe1 Fe 0.79541 0.58635 0.65071 1.00000
  Fe2 Fe 0.41365 0.20459 0.34929 1.00000
  Si1 Si 0.57636 0.83645 0.64303 1.00000
  Si2 Si 0.79800 0.18729 0.78574 1.00000
  Si3 Si 0.19635 0.83158 0.76732 1.00000
  Si4 Si 0.16842 0.80365 0.23268 1.00000
  Si5 Si 0.81271 0.20200 0.21426 1.00000
  Si6 Si 0.16355 0.42364 0.35697 1.00000
  O1 O 0.65566 0.96486 0.78626 1.00000
  O2 O 0.96864 0.69206 0.78759 1.00000
  O3 O 0.93128 0.69013 0.36504 1.00000
  O4 O 0.69511 0.98682 0.40225 1.00000
  O5 O 0.60148 0.64780 0.69122 1.00000
  O6 O 0.67978 0.30503 0.76490 1.00000
  O7 O 0.33676 0.74646 0.70048 1.00000
  O8 O 0.25354 0.66324 0.29952 1.00000
  O9 O 0.69497 0.32022 0.23510 1.00000
  O10 O 0.16892 0.83108 0.00000 1.00000
  O11 O 0.83781 0.16219 0.00000 1.00000
  O12 O 0.35220 0.39852 0.30878 1.00000
  O13 O 0.30987 0.06872 0.63496 1.00000
  O14 O 0.01318 0.30489 0.59775 1.00000
  O15 O 0.30794 0.03136 0.21241 1.00000
  O16 O 0.03514 0.34434 0.21374 1.00000
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