K3Ce2PmSe6
Alexandria ALEXAlex-ID: agm033713680 · 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
KPmSe2 KCeSe2
2024-11-10 04:44:17.699597
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033713680).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm033713680
data_agm033713680
_cell_length_a 10.16516
_cell_length_b 10.16516
_cell_length_c 9.18235
_cell_angle_alpha 73.02364
_cell_angle_beta 73.02364
_cell_angle_gamma 24.77811
_cell_volume 379.46996
_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 0.50000 0.50000 0.00000 1.00000
K2 K 0.83335 0.83335 0.33306 1.00000
K3 K 0.16665 0.16665 0.66694 1.00000
Ce1 Ce 0.83394 0.83394 0.83210 1.00000
Ce2 Ce 0.16606 0.16606 0.16790 1.00000
Pm1 Pm 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.34313 0.34313 0.60373 1.00000
Se2 Se 0.67560 0.67560 0.93935 1.00000
Se3 Se 0.65687 0.65687 0.39627 1.00000
Se4 Se 0.00817 0.00817 0.27405 1.00000
Se5 Se 0.99183 0.99183 0.72595 1.00000
Se6 Se 0.32440 0.32440 0.06065 1.00000
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