Th4CdC2
Alexandria ALEXAlex-ID: agm003453048 · 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
AB2C4_972_spg63
Th3C2 Th3Cd3C Th
2022-02-16 06:28:01.080535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453048).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003453048
data_agm003453048
_cell_length_a 3.80722
_cell_length_b 6.73661
_cell_length_c 13.69898
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.41405
_cell_volume 337.02865
_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 0.76381 0.52761 0.10233 1.00000
Th2 Th 0.76381 0.52761 0.39767 1.00000
Th3 Th 0.23619 0.47239 0.89767 1.00000
Th4 Th 0.23619 0.47239 0.60233 1.00000
Th5 Th 0.91237 0.82474 0.75000 1.00000
Th6 Th 0.08763 0.17526 0.25000 1.00000
Th7 Th 0.50000 0.00000 0.00000 1.00000
Th8 Th 0.50000 0.00000 0.50000 1.00000
Cd1 Cd 0.60678 0.21356 0.75000 1.00000
Cd2 Cd 0.39322 0.78644 0.25000 1.00000
C1 C 0.13592 0.27184 0.43794 1.00000
C2 C 0.86408 0.72816 0.93794 1.00000
C3 C 0.13592 0.27184 0.06206 1.00000
C4 C 0.86408 0.72816 0.56206 1.00000
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