K3Pr2ScSe6
Alexandria ALEXAlex-ID: agm004637814 · 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_175_spg12
KScSe2 KPrSe2
2022-07-01 19:09:54.561561
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004637814).
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 agm004637814
data_agm004637814
_cell_length_a 7.38762
_cell_length_b 7.38762
_cell_length_c 8.07722
_cell_angle_alpha 98.80258
_cell_angle_beta 98.80258
_cell_angle_gamma 120.02266
_cell_volume 363.35320
_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
K1 K 0.16946 0.83054 0.50000 1.00000
K2 K 0.83054 0.16946 0.50000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.33368 0.66632 0.00000 1.00000
Pr2 Pr 0.66632 0.33368 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.93137 0.61853 0.79410 1.00000
Se2 Se 0.75669 0.75669 0.20593 1.00000
Se3 Se 0.06863 0.38147 0.20590 1.00000
Se4 Se 0.61853 0.93137 0.79410 1.00000
Se5 Se 0.24331 0.24331 0.79407 1.00000
Se6 Se 0.38147 0.06863 0.20590 1.00000
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