Zn(H3C)2
Alexandria ALEXAlex-ID: agm005284063 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_419_spg14
H4C Zn C
2023-05-07 13:57:00.614377
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284063).
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 agm005284063
data_agm005284063
_cell_length_a 7.11388
_cell_length_b 4.36690
_cell_length_c 8.40052
_cell_angle_alpha 57.05918
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 219.01240
_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
Zn1 Zn 0.50000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
H1 H 0.64915 0.61024 0.82776 1.00000
H2 H 0.85085 0.61024 0.32776 1.00000
H3 H 0.35085 0.38976 0.17224 1.00000
H4 H 0.14915 0.38976 0.67224 1.00000
H5 H 0.72019 0.07452 0.71485 1.00000
H6 H 0.77981 0.07452 0.21485 1.00000
H7 H 0.27981 0.92548 0.28515 1.00000
H8 H 0.22019 0.92548 0.78515 1.00000
H9 H 0.82560 0.79109 0.64743 1.00000
H10 H 0.67440 0.79109 0.14743 1.00000
H11 H 0.17440 0.20891 0.35257 1.00000
H12 H 0.32560 0.20891 0.85257 1.00000
C1 C 0.69322 0.85321 0.69187 1.00000
C2 C 0.80678 0.85321 0.19187 1.00000
C3 C 0.30678 0.14679 0.30813 1.00000
C4 C 0.19322 0.14679 0.80813 1.00000
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