Ce4Tc2Cl3
Alexandria ALEXAlex-ID: agm005694641 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Ce2Tc Ce2Cl5 CeTc2
2023-06-26 21:35:47.775184
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694641).
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 agm005694641
data_agm005694641
_cell_length_a 3.98886
_cell_length_b 3.98886
_cell_length_c 17.49293
_cell_angle_alpha 90.05691
_cell_angle_beta 89.94307
_cell_angle_gamma 120.01107
_cell_volume 241.01383
_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 0.33377 0.66623 0.87441 1.00000
Ce2 Ce 0.99920 0.00080 0.30471 1.00000
Ce3 Ce 0.00080 0.99920 0.69529 1.00000
Ce4 Ce 0.66623 0.33377 0.12559 1.00000
Tc1 Tc 0.66699 0.33301 0.79130 1.00000
Tc2 Tc 0.33301 0.66699 0.20870 1.00000
Cl1 Cl 0.66561 0.33439 0.40578 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
Cl3 Cl 0.33439 0.66561 0.59422 1.00000
