C3O2
Alexandria ALEXAlex-ID: agm006226791 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_626_spg62
CO2 C
2024-05-01 05:03:13.302062
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006226791).
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 agm006226791
data_agm006226791
_cell_length_a 5.47393
_cell_length_b 10.38012
_cell_length_c 12.92938
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 734.64836
_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 0.69197 0.86141 0.25000 1.00000
C2 C 0.19197 0.63859 0.75000 1.00000
C3 C 0.30803 0.13859 0.75000 1.00000
C4 C 0.80803 0.36141 0.25000 1.00000
C5 C 0.50768 0.78601 0.25000 1.00000
C6 C 0.00768 0.71399 0.75000 1.00000
C7 C 0.49232 0.21399 0.75000 1.00000
C8 C 0.99232 0.28601 0.25000 1.00000
C9 C 0.32453 0.70981 0.25000 1.00000
C10 C 0.82453 0.79019 0.75000 1.00000
C11 C 0.67547 0.29019 0.75000 1.00000
C12 C 0.17547 0.20981 0.25000 1.00000
C13 C 0.81533 0.57515 0.50069 1.00000
C14 C 0.31533 0.92485 0.49931 1.00000
C15 C 0.18467 0.42485 0.00069 1.00000
C16 C 0.68467 0.07515 0.99931 1.00000
C17 C 0.18467 0.42485 0.49931 1.00000
C18 C 0.68467 0.07515 0.50069 1.00000
C19 C 0.81533 0.57515 0.99931 1.00000
C20 C 0.31533 0.92485 0.00069 1.00000
C21 C 0.00000 0.50000 0.50000 1.00000
C22 C 0.50000 0.00000 0.50000 1.00000
C23 C 0.00000 0.50000 0.00000 1.00000
C24 C 0.50000 0.00000 0.00000 1.00000
O1 O 0.86199 0.93108 0.25000 1.00000
O2 O 0.36199 0.56892 0.75000 1.00000
O3 O 0.13801 0.06892 0.75000 1.00000
O4 O 0.63801 0.43108 0.25000 1.00000
O5 O 0.15471 0.64008 0.25000 1.00000
O6 O 0.65471 0.85992 0.75000 1.00000
O7 O 0.84529 0.35992 0.75000 1.00000
O8 O 0.34529 0.14008 0.25000 1.00000
O9 O 0.64454 0.64425 0.50140 1.00000
O10 O 0.14454 0.85575 0.49860 1.00000
O11 O 0.35546 0.35575 0.00140 1.00000
O12 O 0.85546 0.14425 0.99860 1.00000
O13 O 0.35546 0.35575 0.49860 1.00000
O14 O 0.85546 0.14425 0.50140 1.00000
O15 O 0.64454 0.64425 0.99860 1.00000
O16 O 0.14454 0.85575 0.00140 1.00000
