Ce3NiBr3
Alexandria ALEXAlex-ID: agm005916618 · 空间群: I4_132 (#214)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_79_spg214
Ce2Br5 Ce CeNi
2023-08-06 10:34:19.673569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005916618).
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 agm005916618
data_agm005916618
_cell_length_a 10.23481
_cell_length_b 10.23481
_cell_length_c 10.23481
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47123
_cell_angle_gamma 109.47123
_cell_volume 825.31082
_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 0.96928 0.48464 0.23464 1.00000
Ce2 Ce 0.51536 0.03072 0.26536 1.00000
Ce3 Ce 0.25000 0.01536 0.48464 1.00000
Ce4 Ce 0.98464 0.75000 0.01536 1.00000
Ce5 Ce 0.98464 0.23464 0.46928 1.00000
Ce6 Ce 0.76536 0.01536 0.03072 1.00000
Ce7 Ce 0.73464 0.46928 0.48464 1.00000
Ce8 Ce 0.76536 0.75000 0.23464 1.00000
Ce9 Ce 0.53072 0.26536 0.01536 1.00000
Ce10 Ce 0.25000 0.23464 0.26536 1.00000
Ce11 Ce 0.73464 0.26536 0.75000 1.00000
Ce12 Ce 0.51536 0.48464 0.75000 1.00000
Ni1 Ni 0.75000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.25000 0.50000 1.00000
Ni3 Ni 0.75000 0.25000 0.25000 1.00000
Ni4 Ni 0.00000 0.00000 0.25000 1.00000
Br1 Br 0.24134 0.99134 0.98269 1.00000
Br2 Br 0.75000 0.75866 0.74134 1.00000
Br3 Br 0.48269 0.74134 0.99134 1.00000
Br4 Br 0.00866 0.25000 0.99134 1.00000
Br5 Br 0.25866 0.74134 0.25000 1.00000
Br6 Br 0.49134 0.50866 0.25000 1.00000
Br7 Br 0.24134 0.25000 0.75866 1.00000
Br8 Br 0.25866 0.51731 0.50866 1.00000
Br9 Br 0.75000 0.99134 0.50866 1.00000
Br10 Br 0.01731 0.50866 0.75866 1.00000
Br11 Br 0.00866 0.75866 0.51731 1.00000
Br12 Br 0.49134 0.98269 0.74134 1.00000
