Ca3(CoO3)2
Alexandria ALEXAlex-ID: agm005508535 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_197_spg1
Ca2Co3O8 Co3O4 CaO
2023-03-15 13:35:16.445160
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508535).
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 agm005508535
data_agm005508535
_cell_length_a 3.57136
_cell_length_b 8.04643
_cell_length_c 6.37134
_cell_angle_alpha 70.55134
_cell_angle_beta 74.53827
_cell_angle_gamma 92.47977
_cell_volume 164.63026
_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
Ca1 Ca 0.24658 0.78912 0.82396 1.00000
Ca2 Ca 0.63051 0.31687 0.83833 1.00000
Ca3 Ca 0.90846 0.96351 0.21584 1.00000
Co1 Co 0.26642 0.56923 0.42210 1.00000
Co2 Co 0.14784 0.14749 0.50834 1.00000
O1 O 0.22955 0.53759 0.72176 1.00000
O2 O 0.15442 0.12091 0.80857 1.00000
O3 O 0.44491 0.76325 0.16283 1.00000
O4 O 0.43381 0.15144 0.22203 1.00000
O5 O 0.85600 0.91499 0.59574 1.00000
O6 O 0.98698 0.37832 0.43120 1.00000
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