H3C
Alexandria ALEXAlex-ID: agm070907668 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5142_spg212
H4C C
2024-08-07 20:06:16.597176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070907668).
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 agm070907668
data_agm070907668
_cell_length_a 8.13047
_cell_length_b 8.30612
_cell_length_c 8.55906
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 578.01580
_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 0.24063 0.39995 0.75438 1.00000
H2 H 0.25937 0.60005 0.25438 1.00000
H3 H 0.74063 0.10005 0.24562 1.00000
H4 H 0.75937 0.89995 0.74562 1.00000
H5 H 0.10370 0.74944 0.25798 1.00000
H6 H 0.89630 0.24944 0.24202 1.00000
H7 H 0.39630 0.25056 0.75798 1.00000
H8 H 0.60370 0.75056 0.74202 1.00000
H9 H 0.74118 0.25552 0.38737 1.00000
H10 H 0.24118 0.24448 0.61263 1.00000
H11 H 0.25882 0.75552 0.11263 1.00000
H12 H 0.75882 0.74448 0.88737 1.00000
H13 H 0.35218 0.50838 0.49920 1.00000
H14 H 0.14782 0.49162 0.99920 1.00000
H15 H 0.64782 0.00838 0.00080 1.00000
H16 H 0.85218 0.99162 0.50080 1.00000
H17 H 0.99636 0.64507 0.99554 1.00000
H18 H 0.49636 0.85493 0.00446 1.00000
H19 H 0.50364 0.35493 0.49554 1.00000
H20 H 0.00364 0.14507 0.50446 1.00000
H21 H 0.48879 0.00662 0.85910 1.00000
H22 H 0.51121 0.50662 0.64090 1.00000
H23 H 0.98879 0.49338 0.14090 1.00000
H24 H 0.01121 0.99338 0.35910 1.00000
C1 C 0.57246 0.92938 0.92665 1.00000
C2 C 0.92754 0.07062 0.42665 1.00000
C3 C 0.07246 0.57062 0.07335 1.00000
C4 C 0.42754 0.42938 0.57335 1.00000
C5 C 0.82083 0.17434 0.31978 1.00000
C6 C 0.67917 0.82566 0.81978 1.00000
C7 C 0.17917 0.67434 0.18022 1.00000
C8 C 0.32083 0.32566 0.68022 1.00000
