H2C
Alexandria ALEXAlex-ID: agm070953595 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_6551_spg12
H4C C
2024-08-13 16:24:16.230638
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070953595).
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 agm070953595
data_agm070953595
_cell_length_a 8.40355
_cell_length_b 2.63376
_cell_length_c 4.34403
_cell_angle_alpha 105.05282
_cell_angle_beta 112.58632
_cell_angle_gamma 85.83776
_cell_volume 85.68630
_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 0.77450 0.33570 0.23198 1.00000
H2 H 0.55672 0.38269 0.22445 1.00000
H3 H 0.62347 0.72553 0.99539 1.00000
H4 H 0.70782 0.90546 0.46110 1.00000
H5 H 0.03833 0.39446 0.88134 1.00000
H6 H 0.29762 0.13773 0.54809 1.00000
C1 C 0.13931 0.48100 0.14121 1.00000
C2 C 0.66559 0.58656 0.22823 1.00000
C3 C 0.19666 0.05087 0.28820 1.00000
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