Ce17Th2
Alexandria ALEXAlex-ID: agm030642247 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B17_32_spg2
Ce3Th Ce
2024-10-03 15:20:54.085496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030642247).
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 agm030642247
data_agm030642247
_cell_length_a 5.82849
_cell_length_b 8.90163
_cell_length_c 10.60770
_cell_angle_alpha 83.41639
_cell_angle_beta 79.60809
_cell_angle_gamma 70.89584
_cell_volume 510.60211
_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 0.05416 0.60388 0.18654 1.00000
Ce2 Ce 0.68461 0.86728 0.39832 1.00000
Ce3 Ce 0.21065 0.92013 0.24167 1.00000
Ce4 Ce 0.63268 0.76047 0.70902 1.00000
Ce5 Ce 0.10387 0.70776 0.86716 1.00000
Ce6 Ce 0.47284 0.44727 0.65610 1.00000
Ce7 Ce 0.52716 0.55273 0.34390 1.00000
Ce8 Ce 0.36732 0.23953 0.29098 1.00000
Ce9 Ce 0.89613 0.29224 0.13284 1.00000
Ce10 Ce 0.31539 0.13272 0.60168 1.00000
Ce11 Ce 0.78935 0.07987 0.75833 1.00000
Ce12 Ce 0.94584 0.39612 0.81346 1.00000
Ce13 Ce 0.42217 0.34454 0.97245 1.00000
Ce14 Ce 0.15852 0.81472 0.55332 1.00000
Ce15 Ce 0.00000 0.50000 0.50000 1.00000
Ce16 Ce 0.84148 0.18528 0.44668 1.00000
Ce17 Ce 0.57783 0.65546 0.02755 1.00000
Th1 Th 0.26327 0.02669 0.91863 1.00000
Th2 Th 0.73673 0.97331 0.08137 1.00000
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