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Li4CO4

Alexandria ALEX

Alex-ID: agm005502492 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Li4CO4
Alex-ID
agm005502492
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
92.00
ų
Cell a
4.7445
Å
Cell b
4.7445
Å
Cell c
4.7445
Å
α angle
105.66
°
β angle
105.66
°
γ angle
105.66
°

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
0.1717
eV/atom
Formation energy
-2.0124
eV/atom
Corrected total energy
-54.8234
eV
Raw total energy
-52.0143
eV

Electronic Structure

Indirect band gap
4.4880
eV
Direct band gap
4.9706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_244_spg160

Decomposition

Li2CO3 Li2O

Computed at

2023-03-19 13:31:50.066347

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: agm005502492).

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 agm005502492
data_agm005502492
_cell_length_a     4.74450
_cell_length_b     4.74450
_cell_length_c     4.74450
_cell_angle_alpha  105.65964
_cell_angle_beta   105.65964
_cell_angle_gamma  105.65964
_cell_volume       92.00256
_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 0.65192 0.65192 0.12843 1.00000
  Li2 Li 0.65192 0.12843 0.65192 1.00000
  Li3 Li 0.12843 0.65192 0.65192 1.00000
  Li4 Li 0.19610 0.19610 0.19610 1.00000
  C1 C 0.59399 0.59399 0.59399 1.00000
  O1 O 0.40224 0.40224 0.70509 1.00000
  O2 O 0.40224 0.70509 0.40224 1.00000
  O3 O 0.70509 0.40224 0.40224 1.00000
  O4 O 0.85143 0.85143 0.85143 1.00000
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