H6PbSe2
Alexandria ALEXAlex-ID: agm097966471 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_102_spg166
H4PbSe H3Se PbSe
2025-04-29 23:24:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097966471).
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 agm097966471
data_agm097966471
_cell_length_a 3.85145
_cell_length_b 4.56143
_cell_length_c 10.59262
_cell_angle_alpha 102.99507
_cell_angle_beta 77.34886
_cell_angle_gamma 110.77770
_cell_volume 167.54194
_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 0.48904 0.29169 0.09427 1.00000
H2 H 0.39827 0.61492 0.44335 1.00000
H3 H 0.47708 0.14051 0.64539 1.00000
H4 H 0.58458 0.98635 0.19605 1.00000
H5 H 0.01087 0.46500 0.82059 1.00000
H6 H 0.01042 0.52330 0.31316 1.00000
Pb1 Pb 0.61619 0.57553 0.73658 1.00000
Se1 Se 0.77287 0.12655 0.07396 1.00000
Se2 Se 0.14067 0.77616 0.42666 1.00000
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