CaPm4PrSe8
Alexandria ALEXAlex-ID: agm004918924 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_5_spg160
Pm5Se6 PmPrSe3 Pm2Se3 CaSe
2022-07-02 10:41:03.977129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004918924).
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 agm004918924
data_agm004918924
_cell_length_a 8.66041
_cell_length_b 8.66041
_cell_length_c 8.68759
_cell_angle_alpha 60.10343
_cell_angle_beta 60.10343
_cell_angle_gamma 60.00000
_cell_volume 461.46453
_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
Ca1 Ca 0.37451 0.37451 0.87646 1.00000
Pm1 Pm 0.62539 0.62539 0.12383 1.00000
Pm2 Pm 0.00200 0.49380 0.50220 1.00000
Pm3 Pm 0.49380 0.00200 0.50220 1.00000
Pm4 Pm 0.00200 0.00200 0.50220 1.00000
Pr1 Pr 0.00203 0.00203 0.99390 1.00000
Se1 Se 0.24398 0.77407 0.73796 1.00000
Se2 Se 0.77407 0.24398 0.73796 1.00000
Se3 Se 0.24398 0.24398 0.73796 1.00000
Se4 Se 0.24138 0.24138 0.27585 1.00000
Se5 Se 0.75575 0.22706 0.26143 1.00000
Se6 Se 0.22706 0.75575 0.26143 1.00000
Se7 Se 0.75575 0.75575 0.26143 1.00000
Se8 Se 0.75827 0.75827 0.72518 1.00000
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