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Li4CO4

Alexandria ALEX

Alex-ID: agm005501982 · Space group: I-42m (#121)

Basic Information

Formula
Li4CO4
Alex-ID
agm005501982
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
92.07
ų
Cell a
5.0803
Å
Cell b
5.0803
Å
Cell c
5.0803
Å
α angle
100.72
°
β angle
100.72
°
γ angle
128.89
°

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
0.1459
eV/atom
Formation energy
-2.0382
eV/atom
Corrected total energy
-55.0556
eV
Raw total energy
-52.2464
eV

Electronic Structure

Indirect band gap
4.7020
eV
Direct band gap
4.9874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_170_spg121

Decomposition

Li2CO3 Li2O

Computed at

2023-03-19 13:24:43.710200

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: agm005501982).

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 agm005501982
data_agm005501982
_cell_length_a     5.08035
_cell_length_b     5.08035
_cell_length_c     5.08035
_cell_angle_alpha  100.72287
_cell_angle_beta   100.72287
_cell_angle_gamma  128.89406
_cell_volume       92.07228
_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 0.53965 0.53965 0.34101 1.00000
  Li2 Li 0.19864 0.19864 0.65899 1.00000
  Li3 Li 0.46035 0.80136 0.00000 1.00000
  Li4 Li 0.80136 0.46035 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68419 0.68419 0.75047 1.00000
  O2 O 0.93372 0.93372 0.24953 1.00000
  O3 O 0.31581 0.06628 0.00000 1.00000
  O4 O 0.06628 0.31581 0.00000 1.00000
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