Ce3Sm(ThP3)2
Alexandria ALEXAlex-ID: agm034954846 · 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
AB2C3D6_28_spg12
Ce2ThP3 CeThP2 Sm3ThP4
2025-01-01 03:38:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034954846).
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 agm034954846
data_agm034954846
_cell_length_a 9.19557
_cell_length_b 9.19557
_cell_length_c 8.22490
_cell_angle_alpha 77.04415
_cell_angle_beta 102.95585
_cell_angle_gamma 154.14691
_cell_volume 295.14407
_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 0.50000 0.50000 0.50000 1.00000
Ce2 Ce 0.83378 0.16622 0.16631 1.00000
Ce3 Ce 0.16622 0.83378 0.83369 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.83410 0.16590 0.66810 1.00000
Th2 Th 0.16590 0.83410 0.33190 1.00000
P1 P 0.33302 0.66698 0.91880 1.00000
P2 P 0.66597 0.33403 0.58486 1.00000
P3 P 0.66698 0.33302 0.08120 1.00000
P4 P 0.99918 0.00082 0.25170 1.00000
P5 P 0.00082 0.99918 0.74830 1.00000
P6 P 0.33403 0.66597 0.41514 1.00000
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