Rb2PaBeSe5
Alexandria ALEXAlex-ID: agm005156475 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
Rb3PaSe8 RbPaSe3 Rb3PaSe4 BeSe
2023-01-21 06:14:00.245979
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005156475).
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 agm005156475
data_agm005156475
_cell_length_a 4.06998
_cell_length_b 10.49573
_cell_length_c 14.55789
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.17973
_cell_volume 610.07414
_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
Rb1 Rb 0.87877 0.75753 0.83173 1.00000
Rb2 Rb 0.12612 0.25223 0.68913 1.00000
Rb3 Rb 0.12123 0.24247 0.33173 1.00000
Rb4 Rb 0.87388 0.74777 0.18913 1.00000
Pa1 Pa 0.80068 0.60136 0.51882 1.00000
Pa2 Pa 0.19932 0.39864 0.01882 1.00000
Be1 Be 0.58163 0.16327 0.92515 1.00000
Be2 Be 0.41837 0.83673 0.42515 1.00000
Se1 Se 0.32767 0.65534 0.01038 1.00000
Se2 Se 0.68956 0.37912 0.88312 1.00000
Se3 Se 0.51562 0.03123 0.81021 1.00000
Se4 Se 0.30833 0.61665 0.64914 1.00000
Se5 Se 0.93675 0.87351 0.50628 1.00000
Se6 Se 0.67233 0.34466 0.51038 1.00000
Se7 Se 0.31044 0.62088 0.38312 1.00000
Se8 Se 0.48438 0.96877 0.31021 1.00000
Se9 Se 0.69167 0.38335 0.14914 1.00000
Se10 Se 0.06325 0.12649 0.00628 1.00000
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