NdTh2Bi3
Alexandria ALEXAlex-ID: agm032147811 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
NdThBi2 NdTh3Bi4
2024-12-11 03:03:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032147811).
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 agm032147811
data_agm032147811
_cell_length_a 15.24744
_cell_length_b 14.53920
_cell_length_c 7.96981
_cell_angle_alpha 79.45247
_cell_angle_beta 69.62580
_cell_angle_gamma 30.92173
_cell_volume 826.21950
_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
Nd1 Nd 0.91656 0.91656 0.08344 1.00000
Nd2 Nd 0.33344 0.33344 0.16656 1.00000
Nd3 Nd 0.16656 0.16656 0.33344 1.00000
Nd4 Nd 0.08344 0.08344 0.91656 1.00000
Th1 Th 0.00025 0.00025 0.49975 1.00000
Th2 Th 0.41631 0.41631 0.58369 1.00000
Th3 Th 0.83369 0.83369 0.66631 1.00000
Th4 Th 0.24975 0.24975 0.75025 1.00000
Th5 Th 0.75025 0.75025 0.24975 1.00000
Th6 Th 0.66631 0.66631 0.83369 1.00000
Th7 Th 0.58369 0.58369 0.41631 1.00000
Th8 Th 0.49975 0.49975 0.00025 1.00000
Bi1 Bi 0.66684 0.16664 0.83316 1.00000
Bi2 Bi 0.16664 0.66684 0.33336 1.00000
Bi3 Bi 0.58316 0.08336 0.41684 1.00000
Bi4 Bi 0.08336 0.58316 0.91664 1.00000
Bi5 Bi 0.50031 0.99969 0.99969 1.00000
Bi6 Bi 0.99969 0.50031 0.50031 1.00000
Bi7 Bi 0.91664 0.41684 0.08336 1.00000
Bi8 Bi 0.41684 0.91664 0.58316 1.00000
Bi9 Bi 0.33336 0.83316 0.16664 1.00000
Bi10 Bi 0.83316 0.33336 0.66684 1.00000
Bi11 Bi 0.74969 0.25031 0.25031 1.00000
Bi12 Bi 0.25031 0.74969 0.74969 1.00000
