Ce2ThCo
Alexandria ALEXAlex-ID: agm005692664 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_6950_spg62
ThCo Ce
2023-07-11 23:29:02.920675
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692664).
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 agm005692664
data_agm005692664
_cell_length_a 6.06223
_cell_length_b 6.75456
_cell_length_c 9.52447
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99998
_cell_angle_gamma 90.00000
_cell_volume 390.00499
_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 0.12795 0.66127 0.06057 1.00000
Ce2 Ce 0.37205 0.16127 0.43943 1.00000
Ce3 Ce 0.87205 0.33873 0.56057 1.00000
Ce4 Ce 0.62795 0.83873 0.93943 1.00000
Ce5 Ce 0.87205 0.33873 0.93943 1.00000
Ce6 Ce 0.62795 0.83873 0.56057 1.00000
Ce7 Ce 0.12795 0.66127 0.43943 1.00000
Ce8 Ce 0.37205 0.16127 0.06057 1.00000
Th1 Th 0.63164 0.55554 0.25000 1.00000
Th2 Th 0.86836 0.05554 0.25000 1.00000
Th3 Th 0.36836 0.44446 0.75000 1.00000
Th4 Th 0.13164 0.94446 0.75000 1.00000
Co1 Co 0.10225 0.39051 0.25000 1.00000
Co2 Co 0.39775 0.89051 0.25000 1.00000
Co3 Co 0.89775 0.60949 0.75000 1.00000
Co4 Co 0.60225 0.10949 0.75000 1.00000
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