Li8PSe6
Alexandria ALEXAlex-ID: agm005236033 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_147_spg82
Li3PSe4 P Li2Se
2023-05-06 22:19:27.856616
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236033).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005236033
data_agm005236033
_cell_length_a 7.56071
_cell_length_b 7.56071
_cell_length_c 7.56071
_cell_angle_alpha 122.36176
_cell_angle_beta 122.36176
_cell_angle_gamma 85.95578
_cell_volume 293.90579
_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
Li1 Li 0.74864 0.93016 0.54925 1.00000
Li2 Li 0.38091 0.19940 0.45075 1.00000
Li3 Li 0.00793 0.36266 0.99771 1.00000
Li4 Li 0.63734 0.63504 0.64527 1.00000
Li5 Li 0.98978 0.99207 0.35473 1.00000
Li6 Li 0.06984 0.61909 0.81848 1.00000
Li7 Li 0.80060 0.25136 0.18152 1.00000
Li8 Li 0.36496 0.01022 0.00229 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.36764 0.65336 0.25402 1.00000
Se2 Se 0.88638 0.63236 0.28572 1.00000
Se3 Se 0.34664 0.60067 0.71428 1.00000
Se4 Se 0.39933 0.11362 0.74598 1.00000
Se5 Se 0.00000 0.00000 0.00000 1.00000
Se6 Se 0.75000 0.25000 0.50000 1.00000
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