CsPr2PaSe5
Alexandria ALEXAlex-ID: agm005178266 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_365_spg71
Cs2Pr2PaSe6 Pa5Se6 CsPrSe2 Pr2Se3
2023-01-19 13:54:27.242012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178266).
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 agm005178266
data_agm005178266
_cell_length_a 5.34633
_cell_length_b 7.71296
_cell_length_c 8.62614
_cell_angle_alpha 116.55578
_cell_angle_beta 108.05269
_cell_angle_gamma 90.00000
_cell_volume 298.47609
_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
Cs1 Cs 0.00000 0.50000 0.00000 1.00000
Pr1 Pr 0.20356 0.20356 0.40712 1.00000
Pr2 Pr 0.79644 0.79644 0.59288 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.65016 0.91481 0.30032 1.00000
Se2 Se 0.34984 0.08519 0.69968 1.00000
Se3 Se 0.34984 0.61449 0.69968 1.00000
Se4 Se 0.65016 0.38551 0.30032 1.00000
Se5 Se 0.00000 0.00000 0.00000 1.00000
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