Li3Fe2(SiO4)2

Alexandria ALEX

Alex-ID: agm005240201 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Li3Fe2(SiO4)2

Alex-ID

agm005240201

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

360.62

Å³

Cell a

8.2880

Cell b

8.2880

Cell c

7.6131

α angle

63.46

β angle

63.46

γ angle

52.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Fe2(SiO4)2

6.00 · 20.0%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0373

eV/atom

Formation energy

-2.5728

eV/atom

Corrected total energy

-223.5413

Raw total energy

-201.3727

Electronic Structure

Indirect band gap

1.5874

Direct band gap

1.6006

DOS at Fermi level

0.0000

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

A2B2C3D8_38_spg5

Decomposition

LiFeSiO4 Li2FeSiO4

Computed at

2023-05-14 04:04:12.425073

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: agm005240201).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005240201
data_agm005240201
_cell_length_a     8.28797
_cell_length_b     8.28797
_cell_length_c     7.61313
_cell_angle_alpha  63.46267
_cell_angle_beta   63.46267
_cell_angle_gamma  52.70435
_cell_volume       360.61811
_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 0.20846 0.79154 0.50000 1.00000
  Li2 Li 0.68277 0.31723 0.00000 1.00000
  Li3 Li 0.74561 0.99909 0.43787 1.00000
  Li4 Li 0.25329 0.50440 0.92651 1.00000
  Li5 Li 0.49560 0.74671 0.07349 1.00000
  Li6 Li 0.00091 0.25439 0.56213 1.00000
  Fe1 Fe 0.49848 0.76797 0.69298 1.00000
  Fe2 Fe 0.23203 0.50152 0.30702 1.00000
  Fe3 Fe 0.00556 0.24938 0.18503 1.00000
  Fe4 Fe 0.75062 0.99444 0.81497 1.00000
  Si1 Si 0.56304 0.43696 0.50000 1.00000
  Si2 Si 0.05686 0.94314 0.00000 1.00000
  Si3 Si 0.94417 0.54682 0.75978 1.00000
  Si4 Si 0.45318 0.05583 0.24022 1.00000
  O1 O 0.56337 0.94137 0.42464 1.00000
  O2 O 0.07649 0.41578 0.93540 1.00000
  O3 O 0.58422 0.92351 0.06460 1.00000
  O4 O 0.05863 0.43663 0.57536 1.00000
  O5 O 0.91388 0.09051 0.17048 1.00000
  O6 O 0.43276 0.58140 0.66332 1.00000
  O7 O 0.90949 0.08612 0.82952 1.00000
  O8 O 0.41860 0.56724 0.33668 1.00000
  O9 O 0.59893 0.19879 0.61491 1.00000
  O10 O 0.07457 0.71663 0.09165 1.00000
  O11 O 0.80121 0.40107 0.38509 1.00000
  O12 O 0.28337 0.92543 0.90835 1.00000
  O13 O 0.92973 0.78121 0.66386 1.00000
  O14 O 0.42996 0.28905 0.12728 1.00000
  O15 O 0.71095 0.57004 0.87272 1.00000
  O16 O 0.21879 0.07027 0.33614 1.00000

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