Mo6PbSe8
Alexandria ALEXAlex-ID: agm005281065 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_155_spg2
PbSe Mo MoSe2
2023-05-07 00:42:37.478834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281065).
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 agm005281065
data_agm005281065
_cell_length_a 7.24914
_cell_length_b 6.69972
_cell_length_c 8.69107
_cell_angle_alpha 102.45130
_cell_angle_beta 113.40993
_cell_angle_gamma 82.50832
_cell_volume 377.77416
_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
Mo1 Mo 0.18152 0.80638 0.43422 1.00000
Mo2 Mo 0.39006 0.01383 0.36180 1.00000
Mo3 Mo 0.28408 0.59808 0.21254 1.00000
Mo4 Mo 0.81848 0.19362 0.56578 1.00000
Mo5 Mo 0.60994 0.98617 0.63820 1.00000
Mo6 Mo 0.71592 0.40192 0.78746 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.05392 0.17499 0.37950 1.00000
Se2 Se 0.44886 0.80342 0.10769 1.00000
Se3 Se 0.91858 0.62606 0.15029 1.00000
Se4 Se 0.94608 0.82501 0.62050 1.00000
Se5 Se 0.55114 0.19658 0.89231 1.00000
Se6 Se 0.08142 0.37394 0.84971 1.00000
Se7 Se 0.46300 0.67039 0.68531 1.00000
Se8 Se 0.53700 0.32961 0.31469 1.00000
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