KLaSeCl2O3
Alexandria ALEXAlex-ID: agm010885546 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E3_56_spg2
La2(SeO3)3 K2LaCl5 KCl
2024-12-04 03:40:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010885546).
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 agm010885546
data_agm010885546
_cell_length_a 6.81381
_cell_length_b 7.42689
_cell_length_c 8.96454
_cell_angle_alpha 100.92333
_cell_angle_beta 108.93865
_cell_angle_gamma 85.77881
_cell_volume 421.28582
_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
K1 K 0.71548 0.72673 0.59465 1.00000
K2 K 0.28452 0.27327 0.40535 1.00000
La1 La 0.65363 0.24908 0.03375 1.00000
La2 La 0.34637 0.75092 0.96625 1.00000
Se1 Se 0.87426 0.74168 0.08206 1.00000
Se2 Se 0.12574 0.25832 0.91794 1.00000
Cl1 Cl 0.75041 0.34453 0.36597 1.00000
Cl2 Cl 0.24959 0.65547 0.63403 1.00000
Cl3 Cl 0.37223 0.85083 0.28983 1.00000
Cl4 Cl 0.62777 0.14917 0.71017 1.00000
O1 O 0.68348 0.57295 0.00860 1.00000
O2 O 0.31652 0.42705 0.99140 1.00000
O3 O 0.69785 0.92392 0.05134 1.00000
O4 O 0.30215 0.07608 0.94866 1.00000
O5 O 0.02516 0.27201 0.07161 1.00000
O6 O 0.97484 0.72799 0.92839 1.00000
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