LiCO2
Alexandria ALEXAlex-ID: agm005259398 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_738_spg14
Li2CO3 CO2 C
2023-05-07 05:07:33.503376
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259398).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005259398
data_agm005259398
_cell_length_a 4.87449
_cell_length_b 3.97851
_cell_length_c 9.88884
_cell_angle_alpha 67.73459
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 177.47743
_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 0.50560 0.71019 0.78755 1.00000
Li2 Li 0.99440 0.71019 0.28755 1.00000
Li3 Li 0.49440 0.28981 0.21245 1.00000
Li4 Li 0.00560 0.28981 0.71245 1.00000
C1 C 0.62834 0.11901 0.50086 1.00000
C2 C 0.87166 0.11901 0.00086 1.00000
C3 C 0.37166 0.88099 0.49914 1.00000
C4 C 0.12834 0.88099 0.99914 1.00000
O1 O 0.72646 0.07472 0.62496 1.00000
O2 O 0.77354 0.07472 0.12496 1.00000
O3 O 0.27354 0.92528 0.37504 1.00000
O4 O 0.22646 0.92528 0.87504 1.00000
O5 O 0.71456 0.33515 0.37786 1.00000
O6 O 0.78544 0.33515 0.87786 1.00000
O7 O 0.28544 0.66485 0.62214 1.00000
O8 O 0.21456 0.66485 0.12214 1.00000
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