La6Sb4(SeO4)3
Alexandria ALEXAlex-ID: agm017012825 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C6D12_0_spg122
La6Sb4(SeO4)3
2024-12-31 18:13:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017012825).
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 agm017012825
data_agm017012825
_cell_length_a 10.98934
_cell_length_b 10.98934
_cell_length_c 10.98934
_cell_angle_alpha 120.01336
_cell_angle_beta 120.01336
_cell_angle_gamma 89.97685
_cell_volume 938.23634
_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 0.80095 0.80088 0.60178 1.00000
La2 La 0.19912 0.80090 0.00008 1.00000
La3 La 0.55088 0.05095 0.10178 1.00000
La4 La 0.94905 0.05082 0.49992 1.00000
La5 La 0.80082 0.19905 0.99992 1.00000
La6 La 0.19910 0.19918 0.39822 1.00000
La7 La 0.55090 0.44912 0.50008 1.00000
La8 La 0.94918 0.44910 0.89822 1.00000
La9 La 0.55089 0.05089 0.50000 1.00000
La10 La 0.80089 0.80089 0.00000 1.00000
La11 La 0.19911 0.19911 0.00000 1.00000
La12 La 0.94911 0.44911 0.50000 1.00000
Sb1 Sb 0.58864 0.76598 0.17727 1.00000
Sb2 Sb 0.51598 0.83864 0.67727 1.00000
Sb3 Sb 0.16136 0.83871 0.32273 1.00000
Sb4 Sb 0.58871 0.41136 0.82273 1.00000
Sb5 Sb 0.16129 0.48402 0.32265 1.00000
Sb6 Sb 0.23402 0.41129 0.82265 1.00000
Sb7 Sb 0.58864 0.41136 0.17735 1.00000
Sb8 Sb 0.16136 0.83864 0.67735 1.00000
Se1 Se 0.75000 0.25000 0.50000 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.87500 0.62553 0.25053 1.00000
Se4 Se 0.37553 0.12500 0.75053 1.00000
Se5 Se 0.37500 0.62447 0.74947 1.00000
Se6 Se 0.37447 0.62500 0.24947 1.00000
O1 O 0.65605 0.96987 0.68600 1.00000
O2 O 0.28387 0.97005 0.31400 1.00000
O3 O 0.71987 0.90605 0.18600 1.00000
O4 O 0.72005 0.53387 0.81400 1.00000
O5 O 0.09395 0.27995 0.81383 1.00000
O6 O 0.46613 0.28013 0.18617 1.00000
O7 O 0.02995 0.34395 0.31383 1.00000
O8 O 0.03013 0.71613 0.68617 1.00000
O9 O 0.71993 0.90608 0.43996 1.00000
O10 O 0.46606 0.90610 0.18605 1.00000
O11 O 0.65608 0.96993 0.93996 1.00000
O12 O 0.03001 0.97005 0.31395 1.00000
O13 O 0.72005 0.28001 0.81395 1.00000
O14 O 0.46613 0.27997 0.56004 1.00000
O15 O 0.65610 0.71606 0.68605 1.00000
O16 O 0.02997 0.71613 0.06004 1.00000
O17 O 0.02995 0.34390 0.05996 1.00000
O18 O 0.28387 0.34392 0.31385 1.00000
O19 O 0.09390 0.27995 0.55996 1.00000
O20 O 0.72003 0.28007 0.18615 1.00000
O21 O 0.03007 0.97003 0.68615 1.00000
O22 O 0.28394 0.96999 0.94004 1.00000
O23 O 0.09392 0.53387 0.81385 1.00000
O24 O 0.71999 0.53394 0.44004 1.00000
