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LiCoSiO4

Alexandria ALEX

Alex-ID: agm005239844 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiCoSiO4
Alex-ID
agm005239844
Elements
4
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
182.04
ų
Cell a
5.3571
Å
Cell b
5.3571
Å
Cell c
8.9478
Å
α angle
65.34
°
β angle
65.34
°
γ angle
53.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoSiO4
Li
2.00 · 14.3%
Co
2.00 · 14.3%
Si
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.3275
eV/atom
Corrected total energy
-101.1720
eV
Raw total energy
-91.8057
eV

Electronic Structure

Indirect band gap
1.2920
eV
Direct band gap
1.3460
eV
DOS at Fermi level
-0.0010
Total magnetisation
8.0550
μB

Additional Information

Prototype ID

ABCD4_466_spg9

Decomposition

Li2Si2O5 LiO8 Co3O4 SiO2

Computed at

2023-05-06 16:30:42.555605

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: agm005239844).

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 agm005239844
data_agm005239844
_cell_length_a     5.35709
_cell_length_b     5.35709
_cell_length_c     8.94783
_cell_angle_alpha  65.33697
_cell_angle_beta   65.33697
_cell_angle_gamma  53.28784
_cell_volume       182.04417
_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 0.46219 0.26132 0.12942 1.00000
  Li2 Li 0.26132 0.46219 0.62942 1.00000
  Co1 Co 0.52267 0.82085 0.49505 1.00000
  Co2 Co 0.82085 0.52267 0.99505 1.00000
  Si1 Si 0.13226 0.90187 0.25419 1.00000
  Si2 Si 0.90187 0.13226 0.75419 1.00000
  O1 O 0.78823 0.91898 0.30442 1.00000
  O2 O 0.09276 0.25572 0.14160 1.00000
  O3 O 0.40634 0.64511 0.13561 1.00000
  O4 O 0.24269 0.80134 0.42480 1.00000
  O5 O 0.91898 0.78823 0.80442 1.00000
  O6 O 0.25572 0.09276 0.64160 1.00000
  O7 O 0.64511 0.40634 0.63561 1.00000
  O8 O 0.80134 0.24269 0.92480 1.00000
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