H8C3
Alexandria ALEXAlex-ID: agm090973104 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_391_spg14
H4C C
2025-05-28 03:36:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090973104).
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 agm090973104
data_agm090973104
_cell_length_a 4.56106
_cell_length_b 13.06062
_cell_length_c 7.20767
_cell_angle_alpha 90.00000
_cell_angle_beta 89.52093
_cell_angle_gamma 90.00000
_cell_volume 429.34768
_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 0.27197 0.05546 0.04355 1.00000
H2 H 0.72803 0.55546 0.95645 1.00000
H3 H 0.22714 0.94366 0.45684 1.00000
H4 H 0.77286 0.44366 0.54316 1.00000
H5 H 0.93091 0.07626 0.15679 1.00000
H6 H 0.06909 0.57626 0.84321 1.00000
H7 H 0.56840 0.92312 0.34375 1.00000
H8 H 0.43160 0.42312 0.65625 1.00000
H9 H 0.97050 0.97373 0.99660 1.00000
H10 H 0.02950 0.47373 0.00340 1.00000
H11 H 0.52821 0.02548 0.50421 1.00000
H12 H 0.47179 0.52548 0.49579 1.00000
H13 H 0.04061 0.09923 0.73544 1.00000
H14 H 0.95939 0.59923 0.26456 1.00000
H15 H 0.45842 0.89974 0.76500 1.00000
H16 H 0.54158 0.39974 0.23500 1.00000
H17 H 0.70133 0.11869 0.84681 1.00000
H18 H 0.29867 0.61869 0.15319 1.00000
H19 H 0.79783 0.88048 0.65357 1.00000
H20 H 0.20217 0.38048 0.34643 1.00000
H21 H 0.25938 0.24601 0.91768 1.00000
H22 H 0.74062 0.74601 0.08232 1.00000
H23 H 0.24014 0.75303 0.58228 1.00000
H24 H 0.75986 0.25303 0.41772 1.00000
H25 H 0.95013 0.28690 0.78916 1.00000
H26 H 0.04987 0.78690 0.21084 1.00000
H27 H 0.54953 0.71214 0.71065 1.00000
H28 H 0.45047 0.21214 0.28935 1.00000
H29 H 0.91768 0.26490 0.03158 1.00000
H30 H 0.08232 0.76490 0.96842 1.00000
H31 H 0.58192 0.73440 0.46832 1.00000
H32 H 0.41808 0.23440 0.53168 1.00000
C1 C 0.03280 0.05355 0.02404 1.00000
C2 C 0.96720 0.55355 0.97596 1.00000
C3 C 0.46627 0.94565 0.47652 1.00000
C4 C 0.53373 0.44565 0.52348 1.00000
C5 C 0.94011 0.12491 0.86705 1.00000
C6 C 0.05989 0.62491 0.13295 1.00000
C7 C 0.55907 0.87420 0.63333 1.00000
C8 C 0.44093 0.37420 0.36667 1.00000
C9 C 0.02079 0.23673 0.90278 1.00000
C10 C 0.97921 0.73673 0.09722 1.00000
C11 C 0.47871 0.76240 0.59721 1.00000
C12 C 0.52129 0.26240 0.40279 1.00000
