BaNdCuS3
Alexandria ALEXAlex-ID: agm005259276 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_88_spg62
BaNdCuS3
2023-05-10 05:23:15.090841
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259276).
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 agm005259276
data_agm005259276
_cell_length_a 4.22576
_cell_length_b 11.26413
_cell_length_c 11.82947
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 563.07725
_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
Ba1 Ba 0.75000 0.68466 0.99460 1.00000
Ba2 Ba 0.75000 0.18466 0.50540 1.00000
Ba3 Ba 0.25000 0.31534 0.00540 1.00000
Ba4 Ba 0.25000 0.81534 0.49460 1.00000
Nd1 Nd 0.75000 0.01259 0.18185 1.00000
Nd2 Nd 0.75000 0.51259 0.31815 1.00000
Nd3 Nd 0.25000 0.98741 0.81815 1.00000
Nd4 Nd 0.25000 0.48741 0.68185 1.00000
Cu1 Cu 0.25000 0.24667 0.28937 1.00000
Cu2 Cu 0.25000 0.74667 0.21063 1.00000
Cu3 Cu 0.75000 0.75333 0.71063 1.00000
Cu4 Cu 0.75000 0.25333 0.78937 1.00000
S1 S 0.75000 0.27439 0.20288 1.00000
S2 S 0.75000 0.77439 0.29712 1.00000
S3 S 0.25000 0.72561 0.79712 1.00000
S4 S 0.25000 0.22561 0.70288 1.00000
S5 S 0.75000 0.10756 0.93829 1.00000
S6 S 0.75000 0.60756 0.56171 1.00000
S7 S 0.25000 0.89244 0.06171 1.00000
S8 S 0.25000 0.39244 0.43829 1.00000
S9 S 0.25000 0.04876 0.34701 1.00000
S10 S 0.25000 0.54876 0.15299 1.00000
S11 S 0.75000 0.95124 0.65299 1.00000
S12 S 0.75000 0.45124 0.84701 1.00000
