CeTc5P3
Alexandria ALEXAlex-ID: agm005955366 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_364_spg63
Tc3P2 Ce(TcP)2 Ce(Tc2P)2
2023-08-01 07:00:19.642465
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005955366).
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 agm005955366
data_agm005955366
_cell_length_a 3.96434
_cell_length_b 6.62556
_cell_length_c 11.67626
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.40778
_cell_volume 292.64193
_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 0.82833 0.65666 0.75000 1.00000
Ce2 Ce 0.17167 0.34334 0.25000 1.00000
Tc1 Tc 0.80518 0.61037 0.43572 1.00000
Tc2 Tc 0.19482 0.38963 0.93572 1.00000
Tc3 Tc 0.00000 0.00000 0.50000 1.00000
Tc4 Tc 0.00000 0.00000 0.00000 1.00000
Tc5 Tc 0.45513 0.91026 0.14847 1.00000
Tc6 Tc 0.54487 0.08974 0.85153 1.00000
Tc7 Tc 0.54487 0.08974 0.64847 1.00000
Tc8 Tc 0.80518 0.61037 0.06428 1.00000
Tc9 Tc 0.19482 0.38963 0.56428 1.00000
Tc10 Tc 0.45513 0.91026 0.35153 1.00000
P1 P 0.37603 0.75206 0.95029 1.00000
P2 P 0.86957 0.73913 0.25000 1.00000
P3 P 0.37603 0.75206 0.54971 1.00000
P4 P 0.62397 0.24794 0.45029 1.00000
P5 P 0.13043 0.26087 0.75000 1.00000
P6 P 0.62397 0.24794 0.04971 1.00000
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