LaPSe2
Alexandria ALEXAlex-ID: agm005519952 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7484_spg14
LaSe2 P
2023-07-28 05:01:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005519952).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005519952
data_agm005519952
_cell_length_a 9.14549
_cell_length_b 5.58226
_cell_length_c 8.80732
_cell_angle_alpha 67.90211
_cell_angle_beta 89.99587
_cell_angle_gamma 90.00336
_cell_volume 416.60676
_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
P1 P 0.96851 0.44660 0.26135 1.00000
P2 P 0.46847 0.55342 0.23866 1.00000
P3 P 0.03149 0.55340 0.73865 1.00000
P4 P 0.53153 0.44658 0.76134 1.00000
Se1 Se 0.48567 0.96363 0.25484 1.00000
Se2 Se 0.98567 0.03645 0.24515 1.00000
Se3 Se 0.51433 0.03637 0.74516 1.00000
Se4 Se 0.01433 0.96355 0.75485 1.00000
Se5 Se 0.25679 0.58759 0.08286 1.00000
Se6 Se 0.75679 0.41237 0.41718 1.00000
Se7 Se 0.74321 0.41241 0.91714 1.00000
Se8 Se 0.24321 0.58763 0.58282 1.00000
La1 La 0.73544 0.82330 0.06152 1.00000
La2 La 0.23544 0.17671 0.43845 1.00000
La3 La 0.26456 0.17670 0.93848 1.00000
La4 La 0.76456 0.82329 0.56155 1.00000
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