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LiFe(SiO3)2

Alexandria ALEX

Alex-ID: agm005287494 · Space group: P1 (#1)

Basic Information

Formula
LiFe(SiO3)2
Alex-ID
agm005287494
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.79
ų
Cell a
5.1599
Å
Cell b
7.8667
Å
Cell c
8.9574
Å
α angle
66.24
°
β angle
90.12
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe(SiO3)2
Li
2.00 · 10.0%
Fe
2.00 · 10.0%
Si
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-2.7801
eV/atom
Corrected total energy
-157.5449
eV
Raw total energy
-143.6514
eV

Electronic Structure

Indirect band gap
3.0022
eV
Direct band gap
3.0030
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9043
μB

Additional Information

Prototype ID

ABC2D6_292_spg1

Decomposition

LiFe(SiO3)2

Computed at

2023-05-08 05:56:12.203714

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: agm005287494).

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 agm005287494
data_agm005287494
_cell_length_a     5.15994
_cell_length_b     7.86671
_cell_length_c     8.95742
_cell_angle_alpha  66.24411
_cell_angle_beta   90.12369
_cell_angle_gamma  90.22063
_cell_volume       332.78734
_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 0.64742 0.88981 0.29002 1.00000
  Li2 Li 0.14328 0.02827 0.73427 1.00000
  Fe1 Fe 0.13503 0.06710 0.37499 1.00000
  Fe2 Fe 0.65320 0.09125 0.89679 1.00000
  Si1 Si 0.16783 0.50451 0.09626 1.00000
  Si2 Si 0.15224 0.89418 0.10799 1.00000
  Si3 Si 0.63422 0.92641 0.61632 1.00000
  Si4 Si 0.67287 0.52035 0.88509 1.00000
  O1 O 0.45225 0.48596 0.02488 1.00000
  O2 O 0.09022 0.31427 0.24685 1.00000
  O3 O 0.18570 0.67099 0.16202 1.00000
  O4 O 0.84352 0.95005 0.09185 1.00000
  O5 O 0.34566 0.01872 0.56258 1.00000
  O6 O 0.28668 0.94201 0.25291 1.00000
  O7 O 0.77802 0.02347 0.72666 1.00000
  O8 O 0.80529 0.95513 0.45374 1.00000
  O9 O 0.69141 0.34154 0.83967 1.00000
  O10 O 0.30000 0.00883 0.93276 1.00000
  O11 O 0.59457 0.70339 0.72227 1.00000
  O12 O 0.95209 0.56475 0.94959 1.00000
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