Ca(CoO2)2
Alexandria ALEXAlex-ID: agm005277137 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_5830_spg8
Ca2Co3O8 Co3O4 CaO
2024-10-10 18:55:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277137).
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 agm005277137
data_agm005277137
_cell_length_a 6.26460
_cell_length_b 6.26460
_cell_length_c 14.71251
_cell_angle_alpha 87.94134
_cell_angle_beta 87.94134
_cell_angle_gamma 58.65512
_cell_volume 492.70738
_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 0.83788 0.83788 0.95702 1.00000
Ca2 Ca 0.16676 0.16676 0.67218 1.00000
Ca3 Ca 0.33370 0.33370 0.83213 1.00000
Ca4 Ca 0.83792 0.83792 0.32787 1.00000
Ca5 Ca 0.00210 0.00210 0.49863 1.00000
Ca6 Ca 0.66042 0.66042 0.16814 1.00000
Co1 Co 0.82144 0.34112 0.83533 1.00000
Co2 Co 0.51391 0.51391 0.62645 1.00000
Co3 Co 0.49591 0.49591 0.99506 1.00000
Co4 Co 0.34112 0.82144 0.83533 1.00000
Co5 Co 0.50186 0.00033 0.50082 1.00000
Co6 Co 0.18377 0.18377 0.29142 1.00000
Co7 Co 0.00033 0.50186 0.50082 1.00000
Co8 Co 0.17875 0.64956 0.16151 1.00000
Co9 Co 0.82452 0.82452 0.71065 1.00000
Co10 Co 0.64956 0.17875 0.16151 1.00000
Co11 Co 0.48749 0.48749 0.37947 1.00000
Co12 Co 0.14925 0.14925 0.03711 1.00000
O1 O 0.66174 0.23164 0.91794 1.00000
O2 O 0.52386 0.52386 0.75857 1.00000
O3 O 0.23164 0.66174 0.91794 1.00000
O4 O 0.63828 0.63828 0.91239 1.00000
O5 O 0.36512 0.84755 0.57468 1.00000
O6 O 0.99045 0.99045 0.76461 1.00000
O7 O 0.19304 0.19304 0.42991 1.00000
O8 O 0.50736 0.96361 0.76461 1.00000
O9 O 0.84755 0.36512 0.57468 1.00000
O10 O 0.14058 0.14058 0.90344 1.00000
O11 O 0.35596 0.35596 0.59523 1.00000
O12 O 0.96361 0.50736 0.76461 1.00000
O13 O 0.03689 0.50073 0.23661 1.00000
O14 O 0.64768 0.64768 0.40425 1.00000
O15 O 0.15411 0.63462 0.42630 1.00000
O16 O 0.50073 0.03689 0.23661 1.00000
O17 O 0.85698 0.85698 0.10787 1.00000
O18 O 0.81253 0.81253 0.57455 1.00000
O19 O 0.02746 0.02746 0.25793 1.00000
O20 O 0.63462 0.15411 0.42630 1.00000
O21 O 0.33961 0.33961 0.06837 1.00000
O22 O 0.78012 0.32725 0.07643 1.00000
O23 O 0.47371 0.47371 0.23845 1.00000
O24 O 0.32725 0.78012 0.07643 1.00000
