H7C2O
Alexandria ALEXAlex-ID: agm006194202 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_858_spg1
H4C C H2O
2023-10-27 06:37:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006194202).
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 agm006194202
data_agm006194202
_cell_length_a 9.23755
_cell_length_b 7.95182
_cell_length_c 9.91964
_cell_angle_alpha 23.20373
_cell_angle_beta 37.66475
_cell_angle_gamma 20.67775
_cell_volume 88.31718
_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 0.75931 0.14511 0.66640 1.00000
H2 H 0.20971 0.70633 0.44313 1.00000
H3 H 0.55285 0.66725 0.98201 1.00000
H4 H 0.43605 0.34448 0.87951 1.00000
H5 H 0.16113 0.21010 0.36006 1.00000
H6 H 0.09173 0.40049 0.65251 1.00000
H7 H 0.61148 0.60569 0.59506 1.00000
C1 C 0.44077 0.09765 0.67782 1.00000
C2 C 0.49202 0.57583 0.62549 1.00000
O1 O 0.74496 0.74708 0.61800 1.00000
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