H7PbC2
Alexandria ALEXAlex-ID: agm006201469 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_794_spg8
C Pb H4C
2023-10-27 11:29:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201469).
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 agm006201469
data_agm006201469
_cell_length_a 8.17204
_cell_length_b 8.93423
_cell_length_c 7.57879
_cell_angle_alpha 157.44554
_cell_angle_beta 40.82858
_cell_angle_gamma 137.45682
_cell_volume 137.16062
_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
Pb1 Pb 0.96924 0.49997 0.23103 1.00000
H1 H 0.26062 0.93602 0.04054 1.00000
H2 H 0.62679 0.82899 0.10349 1.00000
H3 H 0.50781 0.31840 0.60304 1.00000
H4 H 0.18927 0.19731 0.18956 1.00000
H5 H 0.42476 0.87660 0.63930 1.00000
H6 H 0.48536 0.33369 0.20510 1.00000
H7 H 0.75162 0.45024 0.70840 1.00000
C1 C 0.33983 0.08415 0.01702 1.00000
C2 C 0.67708 0.53200 0.73069 1.00000
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