H2C3
Alexandria ALEXAlex-ID: agm005285262 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_589_spg15
H4C C
2023-05-08 01:18:57.723817
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285262).
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
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# CIF generated by HEAS from Alexandria entry agm005285262
data_agm005285262
_cell_length_a 7.46311
_cell_length_b 7.46311
_cell_length_c 4.47568
_cell_angle_alpha 78.75368
_cell_angle_beta 78.75368
_cell_angle_gamma 105.75457
_cell_volume 227.04997
_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
H1 H 0.70073 0.54538 0.77929 1.00000
H2 H 0.45462 0.29927 0.72071 1.00000
H3 H 0.29927 0.45462 0.22071 1.00000
H4 H 0.54538 0.70073 0.27929 1.00000
H5 H 0.98362 0.82771 0.49593 1.00000
H6 H 0.17229 0.01638 0.00407 1.00000
H7 H 0.01638 0.17229 0.50407 1.00000
H8 H 0.82771 0.98362 0.99593 1.00000
C1 C 0.83510 0.33537 0.66479 1.00000
C2 C 0.66463 0.16490 0.83521 1.00000
C3 C 0.16490 0.66463 0.33521 1.00000
C4 C 0.33537 0.83510 0.16479 1.00000
C5 C 0.83053 0.52389 0.65263 1.00000
C6 C 0.47611 0.16947 0.84737 1.00000
C7 C 0.16947 0.47611 0.34737 1.00000
C8 C 0.52389 0.83053 0.15263 1.00000
C9 C 0.99130 0.68420 0.49201 1.00000
C10 C 0.31580 0.00870 0.00799 1.00000
C11 C 0.00870 0.31580 0.50799 1.00000
C12 C 0.68420 0.99130 0.99201 1.00000
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