CaCe2(BrCl2)3
Alexandria ALEXAlex-ID: agm071556048 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_637_spg212
CaCeCl6 CaCeBr6 CeCl3
2024-09-12 00:46:10.162155
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071556048).
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 agm071556048
data_agm071556048
_cell_length_a 13.06182
_cell_length_b 13.06182
_cell_length_c 13.06182
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2228.49306
_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
Ca1 Ca 0.12500 0.12500 0.12500 1.00000
Ca2 Ca 0.37500 0.87500 0.62500 1.00000
Ca3 Ca 0.87500 0.62500 0.37500 1.00000
Ca4 Ca 0.62500 0.37500 0.87500 1.00000
Ce1 Ce 0.96437 0.96437 0.96437 1.00000
Ce2 Ce 0.53563 0.03563 0.46437 1.00000
Ce3 Ce 0.03563 0.46437 0.53563 1.00000
Ce4 Ce 0.46437 0.53563 0.03563 1.00000
Ce5 Ce 0.21437 0.71437 0.78563 1.00000
Ce6 Ce 0.28563 0.28563 0.28563 1.00000
Ce7 Ce 0.71437 0.78563 0.21437 1.00000
Ce8 Ce 0.78563 0.21437 0.71437 1.00000
Br1 Br 0.62500 0.98410 0.26590 1.00000
Br2 Br 0.87500 0.01590 0.76590 1.00000
Br3 Br 0.37500 0.48410 0.23410 1.00000
Br4 Br 0.12500 0.51590 0.73410 1.00000
Br5 Br 0.26590 0.62500 0.98410 1.00000
Br6 Br 0.76590 0.87500 0.01590 1.00000
Br7 Br 0.23410 0.37500 0.48410 1.00000
Br8 Br 0.73410 0.12500 0.51590 1.00000
Br9 Br 0.98410 0.26590 0.62500 1.00000
Br10 Br 0.01590 0.76590 0.87500 1.00000
Br11 Br 0.48410 0.23410 0.37500 1.00000
Br12 Br 0.51590 0.73410 0.12500 1.00000
Cl1 Cl 0.91819 0.41614 0.37759 1.00000
Cl2 Cl 0.58181 0.58386 0.87759 1.00000
Cl3 Cl 0.08181 0.91614 0.12241 1.00000
Cl4 Cl 0.41819 0.08386 0.62241 1.00000
Cl5 Cl 0.37759 0.91819 0.41614 1.00000
Cl6 Cl 0.87759 0.58181 0.58386 1.00000
Cl7 Cl 0.12241 0.08181 0.91614 1.00000
Cl8 Cl 0.62241 0.41819 0.08386 1.00000
Cl9 Cl 0.41614 0.37759 0.91819 1.00000
Cl10 Cl 0.58386 0.87759 0.58181 1.00000
Cl11 Cl 0.91614 0.12241 0.08181 1.00000
Cl12 Cl 0.08386 0.62241 0.41819 1.00000
Cl13 Cl 0.66614 0.66819 0.37241 1.00000
Cl14 Cl 0.83386 0.33181 0.87241 1.00000
Cl15 Cl 0.16614 0.83181 0.62759 1.00000
Cl16 Cl 0.33386 0.16819 0.12759 1.00000
Cl17 Cl 0.16819 0.12759 0.33386 1.00000
Cl18 Cl 0.83181 0.62759 0.16614 1.00000
Cl19 Cl 0.33181 0.87241 0.83386 1.00000
Cl20 Cl 0.66819 0.37241 0.66614 1.00000
Cl21 Cl 0.62759 0.16614 0.83181 1.00000
Cl22 Cl 0.12759 0.33386 0.16819 1.00000
Cl23 Cl 0.37241 0.66614 0.66819 1.00000
Cl24 Cl 0.87241 0.83386 0.33181 1.00000
