Ce2NdSe3
Alexandria ALEXAlex-ID: agm033369399 · 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_2914_spg15
Ce2NdSe3
2024-12-09 15:57:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033369399).
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 agm033369399
data_agm033369399
_cell_length_a 13.96011
_cell_length_b 13.30933
_cell_length_c 7.29774
_cell_angle_alpha 79.46693
_cell_angle_beta 69.60591
_cell_angle_gamma 30.92716
_cell_volume 633.92794
_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
Ce1 Ce 0.00023 0.00023 0.49977 1.00000
Ce2 Ce 0.41633 0.41633 0.58367 1.00000
Ce3 Ce 0.83367 0.83367 0.66633 1.00000
Ce4 Ce 0.24977 0.24977 0.75023 1.00000
Ce5 Ce 0.75023 0.75023 0.24977 1.00000
Ce6 Ce 0.66633 0.66633 0.83367 1.00000
Ce7 Ce 0.58367 0.58367 0.41633 1.00000
Ce8 Ce 0.49977 0.49977 0.00023 1.00000
Nd1 Nd 0.91660 0.91660 0.08340 1.00000
Nd2 Nd 0.33340 0.33340 0.16660 1.00000
Nd3 Nd 0.16660 0.16660 0.33340 1.00000
Nd4 Nd 0.08340 0.08340 0.91660 1.00000
Se1 Se 0.66704 0.16703 0.83152 1.00000
Se2 Se 0.16703 0.66704 0.33441 1.00000
Se3 Se 0.58296 0.08297 0.41848 1.00000
Se4 Se 0.08297 0.58296 0.91559 1.00000
Se5 Se 0.50146 0.99854 0.99854 1.00000
Se6 Se 0.99854 0.50146 0.50146 1.00000
Se7 Se 0.91559 0.41848 0.08297 1.00000
Se8 Se 0.41848 0.91559 0.58296 1.00000
Se9 Se 0.33441 0.83152 0.16703 1.00000
Se10 Se 0.83152 0.33441 0.66704 1.00000
Se11 Se 0.74854 0.25146 0.25146 1.00000
Se12 Se 0.25146 0.74854 0.74854 1.00000
