H2C
Alexandria ALEXAlex-ID: agm070956473 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_8420_spg1
H4C C
2024-08-07 20:01:28.886887
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070956473).
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 agm070956473
data_agm070956473
_cell_length_a 2.77385
_cell_length_b 5.34162
_cell_length_c 10.47118
_cell_angle_alpha 78.76382
_cell_angle_beta 85.11949
_cell_angle_gamma 87.93048
_cell_volume 151.59415
_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 0.29123 0.64269 0.03599 1.00000
H2 H 0.73372 0.92875 0.15547 1.00000
H3 H 0.37365 0.43430 0.80750 1.00000
H4 H 0.26291 0.40202 0.17719 1.00000
H5 H 0.02895 0.21683 0.42753 1.00000
H6 H 0.00075 0.90015 0.52664 1.00000
H7 H 0.38237 0.11706 0.90596 1.00000
H8 H 0.85593 0.28319 0.87719 1.00000
H9 H 0.50694 0.05089 0.45671 1.00000
H10 H 0.71177 0.41331 0.59643 1.00000
H11 H 0.70494 0.68810 0.29673 1.00000
H12 H 0.20087 0.92206 0.73674 1.00000
C1 C 0.72638 0.20286 0.62626 1.00000
C2 C 0.81698 0.08680 0.50329 1.00000
C3 C 0.20531 0.13256 0.70719 1.00000
C4 C 0.73715 0.71972 0.18909 1.00000
C5 C 0.20084 0.24766 0.83045 1.00000
C6 C 0.25925 0.61106 0.14363 1.00000
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