CO
Alexandria ALEXAlex-ID: agm004449075 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2585_spg19
CO2 C
2022-05-29 17:49:08.375385
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004449075).
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 agm004449075
data_agm004449075
_cell_length_a 7.58894
_cell_length_b 7.24383
_cell_length_c 7.62182
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 418.99449
_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
C1 C 0.44014 0.05394 0.64951 1.00000
C2 C 0.94014 0.44606 0.35049 1.00000
C3 C 0.55986 0.55394 0.85049 1.00000
C4 C 0.05986 0.94606 0.14951 1.00000
C5 C 0.37175 0.62838 0.42093 1.00000
C6 C 0.87175 0.87162 0.57907 1.00000
C7 C 0.62825 0.12838 0.07907 1.00000
C8 C 0.12825 0.37162 0.92093 1.00000
O1 O 0.84927 0.35653 0.43454 1.00000
O2 O 0.34927 0.14347 0.56546 1.00000
O3 O 0.15073 0.85653 0.06546 1.00000
O4 O 0.65073 0.64347 0.93454 1.00000
O5 O 0.54904 0.03444 0.17020 1.00000
O6 O 0.04904 0.46556 0.82980 1.00000
O7 O 0.45096 0.53444 0.32980 1.00000
O8 O 0.95096 0.96556 0.67020 1.00000
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