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Li4CO4

Alexandria ALEX

Alex-ID: agm005270189 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Li4CO4
Alex-ID
agm005270189
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
86.84
ų
Cell a
4.6127
Å
Cell b
4.6127
Å
Cell c
5.1309
Å
α angle
66.46
°
β angle
66.46
°
γ angle
96.42
°

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
0.1521
eV/atom
Formation energy
-2.0320
eV/atom
Corrected total energy
-55.0002
eV
Raw total energy
-52.1910
eV

Electronic Structure

Indirect band gap
4.7677
eV
Direct band gap
5.0087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_255_spg42

Decomposition

Li2CO3 Li2O

Computed at

2023-04-21 03:11:54.060559

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: agm005270189).

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 agm005270189
data_agm005270189
_cell_length_a     4.61267
_cell_length_b     4.61267
_cell_length_c     5.13090
_cell_angle_alpha  66.45978
_cell_angle_beta   66.45978
_cell_angle_gamma  96.41528
_cell_volume       86.84497
_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 0.26060 0.26060 0.93131 1.00000
  Li2 Li 0.45775 0.95770 0.53749 1.00000
  Li3 Li 0.95770 0.45775 0.53749 1.00000
  Li4 Li 0.67624 0.67624 0.09940 1.00000
  C1 C 0.97100 0.97100 0.51087 1.00000
  O1 O 0.23811 0.90126 0.31373 1.00000
  O2 O 0.90126 0.23811 0.31373 1.00000
  O3 O 0.05761 0.05761 0.71746 1.00000
  O4 O 0.67779 0.67779 0.71713 1.00000
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