H2C
Alexandria ALEXAlex-ID: agm070975086 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_8424_spg1
H4C C
2024-08-07 19:25:36.587639
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070975086).
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 agm070975086
data_agm070975086
_cell_length_a 5.54403
_cell_length_b 4.68834
_cell_length_c 4.58884
_cell_angle_alpha 109.20539
_cell_angle_beta 115.46355
_cell_angle_gamma 85.02935
_cell_volume 101.48456
_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 0.30654 0.85490 0.38950 1.00000
H2 H 0.62827 0.07713 0.54379 1.00000
H3 H 0.98273 0.34512 0.30017 1.00000
H4 H 0.01214 0.69573 0.66248 1.00000
H5 H 0.47608 0.39326 0.11695 1.00000
H6 H 0.58903 0.62833 0.96901 1.00000
C1 C 0.50613 0.86412 0.40028 1.00000
C2 C 0.89149 0.54252 0.40788 1.00000
C3 C 0.60758 0.59890 0.20992 1.00000
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