Ce3Pm2SmSe6
Alexandria ALEXAlex-ID: agm034941277 · 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
Ce4PmSm3Se8 Ce2Pm3Se5 Ce2PmSe3
2024-12-20 12:40:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034941277).
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 agm034941277
data_agm034941277
_cell_length_a 9.39871
_cell_length_b 9.39871
_cell_length_c 8.40077
_cell_angle_alpha 76.78688
_cell_angle_beta 103.21312
_cell_angle_gamma 154.21810
_cell_volume 313.76990
_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 0.00000 1.00000
Ce2 Ce 0.16693 0.83307 0.33357 1.00000
Ce3 Ce 0.83307 0.16693 0.66643 1.00000
Pm1 Pm 0.16668 0.83332 0.83358 1.00000
Pm2 Pm 0.83332 0.16668 0.16642 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.66584 0.33416 0.58374 1.00000
Se2 Se 0.33313 0.66687 0.91699 1.00000
Se3 Se 0.33416 0.66584 0.41626 1.00000
Se4 Se 0.99991 0.00009 0.25203 1.00000
Se5 Se 0.00009 0.99991 0.74797 1.00000
Se6 Se 0.66687 0.33313 0.08301 1.00000
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