Mn3(PbSe2)4
Alexandria ALEXAlex-ID: agm005706013 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C8_7_spg166
MnSe2 PbSe MnSe
2023-06-29 18:15:24.275794
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706013).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005706013
data_agm005706013
_cell_length_a 7.87331
_cell_length_b 7.87331
_cell_length_c 8.93805
_cell_angle_alpha 63.86814
_cell_angle_beta 63.86813
_cell_angle_gamma 59.99997
_cell_volume 413.14334
_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
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.50000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.35324 0.35324 0.94027 1.00000
Pb3 Pb 0.50000 0.50000 0.50000 1.00000
Pb4 Pb 0.64676 0.64676 0.05973 1.00000
Se1 Se 0.21687 0.21687 0.34939 1.00000
Se2 Se 0.21797 0.75045 0.28113 1.00000
Se3 Se 0.75045 0.75045 0.28113 1.00000
Se4 Se 0.75045 0.21797 0.28113 1.00000
Se5 Se 0.78313 0.78313 0.65061 1.00000
Se6 Se 0.78203 0.24955 0.71887 1.00000
Se7 Se 0.24955 0.24955 0.71887 1.00000
Se8 Se 0.24955 0.78203 0.71887 1.00000
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