H3C
Alexandria ALEXAlex-ID: agm070902902 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5217_spg1
H4C C
2024-08-14 01:04:19.386176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070902902).
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 agm070902902
data_agm070902902
_cell_length_a 4.14016
_cell_length_b 6.29071
_cell_length_c 7.81344
_cell_angle_alpha 91.50923
_cell_angle_beta 101.17050
_cell_angle_gamma 93.24509
_cell_volume 199.17750
_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 0.34236 0.66315 0.96651 1.00000
H2 H 0.91454 0.15662 0.02561 1.00000
H3 H 0.89545 0.84869 0.28556 1.00000
H4 H 0.64300 0.10583 0.53230 1.00000
H5 H 0.34831 0.91472 0.84009 1.00000
H6 H 0.32204 0.29871 0.55896 1.00000
H7 H 0.34362 0.20465 0.15943 1.00000
H8 H 0.09653 0.75695 0.50641 1.00000
H9 H 0.66460 0.71430 0.82972 1.00000
H10 H 0.68423 0.63129 0.39386 1.00000
H11 H 0.72977 0.31298 0.71662 1.00000
H12 H 0.01558 0.39167 0.18604 1.00000
C1 C 0.45104 0.76391 0.87880 1.00000
C2 C 0.09152 0.25172 0.12294 1.00000
C3 C 0.89234 0.74528 0.39482 1.00000
C4 C 0.56507 0.23951 0.60233 1.00000
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