La3PSe6
Alexandria ALEXAlex-ID: agm006233151 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_53_spg58
LaSe2 P
2024-10-21 05:32:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233151).
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 agm006233151
data_agm006233151
_cell_length_a 4.14873
_cell_length_b 14.53818
_cell_length_c 17.38823
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1048.77154
_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
La1 La 0.00000 0.05181 0.78216 1.00000
La2 La 0.00000 0.94819 0.21784 1.00000
La3 La 0.50000 0.44819 0.28216 1.00000
La4 La 0.50000 0.55181 0.71784 1.00000
La5 La 0.00000 0.74532 0.40436 1.00000
La6 La 0.00000 0.25468 0.59564 1.00000
La7 La 0.50000 0.75468 0.90436 1.00000
La8 La 0.50000 0.24532 0.09564 1.00000
La9 La 0.00000 0.17972 0.34983 1.00000
La10 La 0.00000 0.82028 0.65017 1.00000
La11 La 0.50000 0.32028 0.84983 1.00000
La12 La 0.50000 0.67972 0.15017 1.00000
P1 P 0.00000 0.50000 0.50000 1.00000
P2 P 0.50000 0.00000 0.00000 1.00000
P3 P 0.00000 0.50000 0.00000 1.00000
P4 P 0.50000 0.00000 0.50000 1.00000
Se1 Se 0.00000 0.08129 0.07447 1.00000
Se2 Se 0.00000 0.91871 0.92553 1.00000
Se3 Se 0.50000 0.41871 0.57447 1.00000
Se4 Se 0.50000 0.58129 0.42553 1.00000
Se5 Se 0.00000 0.37667 0.39559 1.00000
Se6 Se 0.00000 0.62333 0.60441 1.00000
Se7 Se 0.50000 0.12333 0.89559 1.00000
Se8 Se 0.50000 0.87667 0.10441 1.00000
Se9 Se 0.00000 0.39833 0.74332 1.00000
Se10 Se 0.00000 0.60167 0.25668 1.00000
Se11 Se 0.50000 0.10167 0.24332 1.00000
Se12 Se 0.50000 0.89833 0.75668 1.00000
Se13 Se 0.00000 0.32276 0.97815 1.00000
Se14 Se 0.00000 0.67724 0.02185 1.00000
Se15 Se 0.50000 0.17724 0.47815 1.00000
Se16 Se 0.50000 0.82276 0.52185 1.00000
Se17 Se 0.00000 0.02372 0.59691 1.00000
Se18 Se 0.00000 0.97628 0.40309 1.00000
Se19 Se 0.50000 0.47628 0.09691 1.00000
Se20 Se 0.50000 0.52372 0.90309 1.00000
Se21 Se 0.00000 0.31374 0.20886 1.00000
Se22 Se 0.00000 0.68626 0.79114 1.00000
Se23 Se 0.50000 0.18626 0.70886 1.00000
Se24 Se 0.50000 0.81374 0.29114 1.00000
