H3CCl
Alexandria ALEXAlex-ID: agm071242088 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4797_spg198
H4C C HCl
2024-10-21 18:53:21.344917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071242088).
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 agm071242088
data_agm071242088
_cell_length_a 6.13517
_cell_length_b 6.13517
_cell_length_c 6.13517
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 230.92945
_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 0.12500 0.31991 0.93009 1.00000
H2 H 0.37500 0.68009 0.43009 1.00000
H3 H 0.87500 0.81991 0.56991 1.00000
H4 H 0.62500 0.18009 0.06991 1.00000
H5 H 0.93009 0.12500 0.31991 1.00000
H6 H 0.43009 0.37500 0.68009 1.00000
H7 H 0.56991 0.87500 0.81991 1.00000
H8 H 0.06991 0.62500 0.18009 1.00000
H9 H 0.31991 0.93009 0.12500 1.00000
H10 H 0.68009 0.43009 0.37500 1.00000
H11 H 0.81991 0.56991 0.87500 1.00000
H12 H 0.18009 0.06991 0.62500 1.00000
C1 C 0.62500 0.62500 0.62500 1.00000
C2 C 0.87500 0.37500 0.12500 1.00000
C3 C 0.37500 0.12500 0.87500 1.00000
C4 C 0.12500 0.87500 0.37500 1.00000
Cl1 Cl 0.12500 0.12500 0.12500 1.00000
Cl2 Cl 0.37500 0.87500 0.62500 1.00000
Cl3 Cl 0.87500 0.62500 0.37500 1.00000
Cl4 Cl 0.62500 0.37500 0.87500 1.00000
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