Ba2Li(CO3)2
Alexandria ALEXAlex-ID: agm005279368 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_963_spg6
BaCO3 Li2O BaO C
2023-04-21 10:20:05.673713
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279368).
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 agm005279368
data_agm005279368
_cell_length_a 5.57716
_cell_length_b 4.52249
_cell_length_c 6.89992
_cell_angle_alpha 77.29740
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 169.77491
_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
Ba1 Ba 0.50000 0.37623 0.76381 1.00000
Ba2 Ba 0.00000 0.65129 0.25079 1.00000
Li1 Li 0.00000 0.17466 0.86124 1.00000
C1 C 0.00000 0.69812 0.80167 1.00000
C2 C 0.50000 0.26572 0.24021 1.00000
O1 O 0.20645 0.84964 0.82521 1.00000
O2 O 0.79355 0.84964 0.82521 1.00000
O3 O 0.00000 0.53396 0.65609 1.00000
O4 O 0.50000 0.43781 0.36884 1.00000
O5 O 0.70333 0.18763 0.17199 1.00000
O6 O 0.29667 0.18763 0.17199 1.00000
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