Y2Th3C4
Alexandria ALEXAlex-ID: agm005688375 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_761_spg12
Y(ThC)2 Y4C5 Th6C5
2023-06-26 19:43:21.857173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688375).
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 agm005688375
data_agm005688375
_cell_length_a 3.74764
_cell_length_b 6.51820
_cell_length_c 8.22019
_cell_angle_alpha 76.42654
_cell_angle_beta 76.82339
_cell_angle_gamma 73.29317
_cell_volume 184.15552
_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
Y1 Y 0.61317 0.16192 0.61174 1.00000
Y2 Y 0.38683 0.83808 0.38826 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.19818 0.40389 0.19975 1.00000
Th3 Th 0.80182 0.59611 0.80025 1.00000
C1 C 0.79842 0.09860 0.30455 1.00000
C2 C 0.20158 0.90140 0.69545 1.00000
C3 C 0.39076 0.30857 0.90992 1.00000
C4 C 0.60924 0.69143 0.09008 1.00000
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