Na2LiPSe4
Alexandria ALEXAlex-ID: agm004762003 · 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
ABC2D4_368_spg23
Na2PSe3 Se Li2Se
2022-07-16 23:18:49.450364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004762003).
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 agm004762003
data_agm004762003
_cell_length_a 7.21350
_cell_length_b 7.21164
_cell_length_c 6.43203
_cell_angle_alpha 124.15937
_cell_angle_beta 124.16030
_cell_angle_gamma 89.92943
_cell_volume 203.58610
_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
Na1 Na 0.48706 0.98703 0.97428 1.00000
Na2 Na 0.23526 0.23523 0.47095 1.00000
Li1 Li 0.98634 0.48639 0.97254 1.00000
P1 P 0.73577 0.73577 0.47142 1.00000
Se1 Se 0.73443 0.69697 0.79226 1.00000
Se2 Se 0.77422 0.41319 0.14980 1.00000
Se3 Se 0.37579 0.73686 0.14997 1.00000
Se4 Se 0.05818 0.09562 0.79289 1.00000
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