Navigation

HEAS Data Platform · Materials Science Database

Li4CO4

Alexandria ALEX

Alex-ID: agm005257017 · Space group: Cm (#8)

Basic Information

Formula
Li4CO4
Alex-ID
agm005257017
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.15
ų
Cell a
4.6417
Å
Cell b
4.6417
Å
Cell c
4.6536
Å
α angle
61.53
°
β angle
61.53
°
γ angle
85.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CO4
Li
4.00 · 44.4%
C
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-2.0025
eV/atom
Corrected total energy
-54.7346
eV
Raw total energy
-51.9255
eV

Electronic Structure

Indirect band gap
4.9155
eV
Direct band gap
5.0894
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_253_spg8

Decomposition

Li2CO3 Li2O

Computed at

2023-04-21 03:08:42.978818

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: agm005257017).

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 agm005257017
data_agm005257017
_cell_length_a     4.64171
_cell_length_b     4.64171
_cell_length_c     4.65363
_cell_angle_alpha  61.52752
_cell_angle_beta   61.52752
_cell_angle_gamma  85.12298
_cell_volume       76.15245
_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 0.84470 0.84470 0.16548 1.00000
  Li2 Li 0.41277 0.84984 0.90722 1.00000
  Li3 Li 0.40906 0.40906 0.72568 1.00000
  Li4 Li 0.84984 0.41277 0.90722 1.00000
  C1 C 0.13266 0.13266 0.40217 1.00000
  O1 O 0.16571 0.16571 0.66854 1.00000
  O2 O 0.86980 0.86980 0.57644 1.00000
  O3 O 0.07261 0.44093 0.16294 1.00000
  O4 O 0.44093 0.07261 0.16294 1.00000
Get direct link