Navigation

HEAS Data Platform · Materials Science Database

LiFeSiO4

Alexandria ALEX

Alex-ID: agm005235751 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
LiFeSiO4
Alex-ID
agm005235751
Elements
4
Sites
14
Space group
Pc (#7)
Crystal system
monoclinic
Volume
178.02
ų
Cell a
5.4656
Å
Cell b
5.0998
Å
Cell c
8.1204
Å
α angle
51.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeSiO4
Li
2.00 · 14.3%
Fe
2.00 · 14.3%
Si
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.5616
eV/atom
Corrected total energy
-107.1268
eV
Raw total energy
-96.0425
eV

Electronic Structure

Indirect band gap
2.8464
eV
Direct band gap
2.8754
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9844
μB

Additional Information

Prototype ID

ABCD4_398_spg7

Decomposition

LiFeSiO4

Computed at

2023-05-06 16:42:47.632833

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: agm005235751).

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 agm005235751
data_agm005235751
_cell_length_a     5.46555
_cell_length_b     5.09976
_cell_length_c     8.12042
_cell_angle_alpha  51.86027
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.01842
_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 0.65330 0.75877 0.75755 1.00000
  Li2 Li 0.34670 0.75877 0.25755 1.00000
  Fe1 Fe 0.82901 0.00995 0.00748 1.00000
  Fe2 Fe 0.17099 0.00995 0.50748 1.00000
  Si1 Si 0.33132 0.26252 0.75959 1.00000
  Si2 Si 0.66868 0.26252 0.25959 1.00000
  O1 O 0.16684 0.98276 0.96895 1.00000
  O2 O 0.61269 0.12242 0.78972 1.00000
  O3 O 0.32757 0.61232 0.73011 1.00000
  O4 O 0.22221 0.34091 0.54345 1.00000
  O5 O 0.83316 0.98276 0.46895 1.00000
  O6 O 0.38731 0.12242 0.28972 1.00000
  O7 O 0.67243 0.61232 0.23011 1.00000
  O8 O 0.77779 0.34091 0.04345 1.00000
Get direct link