Ce3As2Br
Alexandria ALEXAlex-ID: agm040294180 · 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
Ce6As5Br Ce2AsBr2 Ce
2025-04-15 04:38:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040294180).
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 agm040294180
data_agm040294180
_cell_length_a 14.05515
_cell_length_b 13.40162
_cell_length_c 7.34210
_cell_angle_alpha 79.47039
_cell_angle_beta 69.62697
_cell_angle_gamma 30.90265
_cell_volume 646.23363
_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 0.66979 0.16870 0.81752 1.00000
Ce2 Ce 0.16870 0.66979 0.34399 1.00000
Ce3 Ce 0.58021 0.08130 0.43248 1.00000
Ce4 Ce 0.08130 0.58021 0.90601 1.00000
Ce5 Ce 0.51386 0.98614 0.98614 1.00000
Ce6 Ce 0.98614 0.51386 0.51386 1.00000
Ce7 Ce 0.90601 0.43248 0.08130 1.00000
Ce8 Ce 0.43248 0.90601 0.58021 1.00000
Ce9 Ce 0.34399 0.81752 0.16870 1.00000
Ce10 Ce 0.81752 0.34399 0.66979 1.00000
Ce11 Ce 0.73614 0.26386 0.26386 1.00000
Ce12 Ce 0.26386 0.73614 0.73614 1.00000
As1 As 0.00146 0.00146 0.49854 1.00000
As2 As 0.41516 0.41516 0.58484 1.00000
As3 As 0.83484 0.83484 0.66516 1.00000
As4 As 0.24854 0.24854 0.75146 1.00000
As5 As 0.75146 0.75146 0.24854 1.00000
As6 As 0.66516 0.66516 0.83484 1.00000
As7 As 0.58484 0.58484 0.41516 1.00000
As8 As 0.49854 0.49854 0.00146 1.00000
Br1 Br 0.91670 0.91670 0.08330 1.00000
Br2 Br 0.33330 0.33330 0.16670 1.00000
Br3 Br 0.16670 0.16670 0.33330 1.00000
Br4 Br 0.08330 0.08330 0.91670 1.00000
