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LiC2O5

Alexandria ALEX

Alex-ID: agm005491247 · Space group: P1 (#1)

Basic Information

Formula
LiC2O5
Alex-ID
agm005491247
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.17
ų
Cell a
3.4581
Å
Cell b
5.1898
Å
Cell c
7.5746
Å
α angle
72.89
°
β angle
78.74
°
γ angle
76.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiC2O5
Li
1.00 · 12.5%
C
2.00 · 25.0%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-1.7670
eV/atom
Corrected total energy
-59.2889
eV
Raw total energy
-55.7774
eV

Electronic Structure

Indirect band gap
1.1071
eV
Direct band gap
1.1922
eV
DOS at Fermi level
-0.0123
Total magnetisation
0.9945
μB

Additional Information

Prototype ID

AB2C5_746_spg1

Decomposition

Li2CO3 CO2 LiO8

Computed at

2023-03-21 03:11:04.963872

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: agm005491247).

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 agm005491247
data_agm005491247
_cell_length_a     3.45811
_cell_length_b     5.18980
_cell_length_c     7.57458
_cell_angle_alpha  72.89275
_cell_angle_beta   78.73682
_cell_angle_gamma  76.52635
_cell_volume       125.16878
_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 0.47650 0.40420 0.47168 1.00000
  C1 C 0.15454 0.02383 0.35677 1.00000
  C2 C 0.46525 0.43896 0.87116 1.00000
  O1 O 0.07433 0.05527 0.19362 1.00000
  O2 O 0.05608 0.23396 0.42677 1.00000
  O3 O 0.32640 0.79122 0.44620 1.00000
  O4 O 0.41185 0.31450 0.77311 1.00000
  O5 O 0.52072 0.56525 0.96581 1.00000
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