CI2
Alexandria ALEXAlex-ID: agm005267366 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_6045_spg14
I C
2023-05-09 18:09:33.062995
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267366).
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 agm005267366
data_agm005267366
_cell_length_a 5.54223
_cell_length_b 12.84591
_cell_length_c 14.52208
_cell_angle_alpha 75.04689
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 998.88835
_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 0.95748 0.50058 0.45646 1.00000
C2 C 0.04252 0.49942 0.54354 1.00000
C3 C 0.45748 0.99942 0.54354 1.00000
C4 C 0.54252 0.00058 0.45646 1.00000
C5 C 0.99567 0.97443 0.04680 1.00000
C6 C 0.00433 0.02557 0.95320 1.00000
C7 C 0.49567 0.52557 0.95320 1.00000
C8 C 0.50433 0.47443 0.04680 1.00000
I1 I 0.81522 0.82646 0.09817 1.00000
I2 I 0.18478 0.17354 0.90183 1.00000
I3 I 0.31522 0.67354 0.90183 1.00000
I4 I 0.68478 0.32646 0.09817 1.00000
I5 I 0.33953 0.53357 0.15388 1.00000
I6 I 0.66047 0.46643 0.84612 1.00000
I7 I 0.83953 0.96643 0.84612 1.00000
I8 I 0.16047 0.03357 0.15388 1.00000
I9 I 0.71642 0.86959 0.42290 1.00000
I10 I 0.28358 0.13041 0.57710 1.00000
I11 I 0.21642 0.63041 0.57710 1.00000
I12 I 0.78358 0.36959 0.42290 1.00000
I13 I 0.48544 0.86226 0.66115 1.00000
I14 I 0.51456 0.13774 0.33885 1.00000
I15 I 0.98544 0.63774 0.33885 1.00000
I16 I 0.01456 0.36226 0.66115 1.00000
