ThCd5
Alexandria ALEXAlex-ID: agm005288328 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_102_spg194
ThCd3 ThCd11
2024-10-04 04:48:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288328).
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 agm005288328
data_agm005288328
_cell_length_a 9.94375
_cell_length_b 9.94375
_cell_length_c 10.16621
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 870.54248
_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
Th1 Th 0.18664 0.81336 0.25000 1.00000
Th2 Th 0.18664 0.37328 0.25000 1.00000
Th3 Th 0.62672 0.81336 0.25000 1.00000
Th4 Th 0.81336 0.18664 0.75000 1.00000
Th5 Th 0.81336 0.62672 0.75000 1.00000
Th6 Th 0.37328 0.18664 0.75000 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Cd3 Cd 0.33333 0.66667 0.45719 1.00000
Cd4 Cd 0.66667 0.33333 0.54281 1.00000
Cd5 Cd 0.66667 0.33333 0.95719 1.00000
Cd6 Cd 0.33333 0.66667 0.04281 1.00000
Cd7 Cd 0.50000 0.50000 0.50000 1.00000
Cd8 Cd 0.50000 0.00000 0.50000 1.00000
Cd9 Cd 0.00000 0.50000 0.50000 1.00000
Cd10 Cd 0.50000 0.50000 0.00000 1.00000
Cd11 Cd 0.50000 0.00000 0.00000 1.00000
Cd12 Cd 0.00000 0.50000 0.00000 1.00000
Cd13 Cd 0.56730 0.43270 0.25000 1.00000
Cd14 Cd 0.56730 0.13461 0.25000 1.00000
Cd15 Cd 0.86539 0.43270 0.25000 1.00000
Cd16 Cd 0.43270 0.56730 0.75000 1.00000
Cd17 Cd 0.43270 0.86539 0.75000 1.00000
Cd18 Cd 0.13461 0.56730 0.75000 1.00000
Cd19 Cd 0.84110 0.15890 0.40680 1.00000
Cd20 Cd 0.84110 0.68221 0.40680 1.00000
Cd21 Cd 0.31779 0.15890 0.40680 1.00000
Cd22 Cd 0.15890 0.84110 0.59320 1.00000
Cd23 Cd 0.15890 0.31779 0.59320 1.00000
Cd24 Cd 0.68221 0.84110 0.59320 1.00000
Cd25 Cd 0.15890 0.84110 0.90680 1.00000
Cd26 Cd 0.15890 0.31779 0.90680 1.00000
Cd27 Cd 0.68221 0.84110 0.90680 1.00000
Cd28 Cd 0.84110 0.15890 0.09320 1.00000
Cd29 Cd 0.84110 0.68221 0.09320 1.00000
Cd30 Cd 0.31779 0.15890 0.09320 1.00000
