Ce3Sm(ThSe3)2
Alexandria ALEXAlex-ID: agm034863745 · 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
Ce2SmSe3 CeThSe2 Ce2Sm3Se5
2024-12-23 14:38:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034863745).
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 agm034863745
data_agm034863745
_cell_length_a 9.39355
_cell_length_b 9.39355
_cell_length_c 8.45630
_cell_angle_alpha 76.81438
_cell_angle_beta 103.18562
_cell_angle_gamma 154.39408
_cell_volume 313.53323
_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 0.16719 0.83281 0.83351 1.00000
Ce3 Ce 0.83281 0.16719 0.16649 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.16780 0.83220 0.33593 1.00000
Th2 Th 0.83220 0.16780 0.66407 1.00000
Se1 Se 0.66545 0.33455 0.08206 1.00000
Se2 Se 0.33468 0.66532 0.41418 1.00000
Se3 Se 0.33455 0.66545 0.91794 1.00000
Se4 Se 0.00006 0.99994 0.75235 1.00000
Se5 Se 0.99994 0.00006 0.24765 1.00000
Se6 Se 0.66532 0.33468 0.58582 1.00000
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