Li2Fe5(Si2O7)2

Alexandria ALEX

Alex-ID: agm005265175 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2Fe5(Si2O7)2

Alex-ID

agm005265175

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

285.79

Å³

Cell a

8.1413

Cell b

5.3989

Cell c

7.5877

α angle

105.29

β angle

115.18

γ angle

93.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Fe5(Si2O7)2

2.00 · 8.0%

5.00 · 20.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.2809

eV/atom

Formation energy

-2.2993

eV/atom

Corrected total energy

-194.7306

Raw total energy

-171.2336

Electronic Structure

Indirect band gap

1.4195

Direct band gap

1.4341

DOS at Fermi level

-0.0007

Total magnetisation

22.0155

μB

Additional Information

Prototype ID

A2B4C5D14_2_spg2

Decomposition

Fe2SiO4 Li2FeSiO4 SiO2

Computed at

2024-10-18 10:13:58

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: agm005265175).

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 agm005265175
data_agm005265175
_cell_length_a     8.14127
_cell_length_b     5.39891
_cell_length_c     7.58767
_cell_angle_alpha  105.29205
_cell_angle_beta   115.17614
_cell_angle_gamma  93.11980
_cell_volume       285.78762
_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 0.48609 0.26862 0.10173 1.00000
  Li2 Li 0.51391 0.73138 0.89827 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.84776 0.13528 0.36735 1.00000
  Fe3 Fe 0.69829 0.61506 0.57478 1.00000
  Fe4 Fe 0.30171 0.38494 0.42522 1.00000
  Fe5 Fe 0.15224 0.86472 0.63265 1.00000
  Si1 Si 0.93688 0.53814 0.12699 1.00000
  Si2 Si 0.40824 0.81954 0.21954 1.00000
  Si3 Si 0.59176 0.18046 0.78046 1.00000
  Si4 Si 0.06312 0.46186 0.87301 1.00000
  O1 O 0.58670 0.91635 0.19623 1.00000
  O2 O 0.99428 0.82463 0.30133 1.00000
  O3 O 0.29124 0.54596 0.01979 1.00000
  O4 O 0.72084 0.44967 0.35109 1.00000
  O5 O 0.27729 0.04690 0.19454 1.00000
  O6 O 0.44190 0.70437 0.41190 1.00000
  O7 O 0.01345 0.31095 0.23783 1.00000
  O8 O 0.98655 0.68905 0.76217 1.00000
  O9 O 0.55810 0.29563 0.58810 1.00000
  O10 O 0.72271 0.95310 0.80546 1.00000
  O11 O 0.27916 0.55033 0.64891 1.00000
  O12 O 0.70876 0.45404 0.98021 1.00000
  O13 O 0.00572 0.17537 0.69867 1.00000
  O14 O 0.41330 0.08365 0.80377 1.00000

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