Rb4BaO2
Alexandria ALEXAlex-ID: agm095989699 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6213_spg8
Rb9O2 Rb3O BaO
2025-04-11 11:29:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095989699).
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 agm095989699
data_agm095989699
_cell_length_a 4.20868
_cell_length_b 7.88040
_cell_length_c 10.18534
_cell_angle_alpha 85.53990
_cell_angle_beta 78.73922
_cell_angle_gamma 105.02039
_cell_volume 317.03297
_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 0.48668 0.73505 0.45856 1.00000
Rb2 Rb 0.77978 0.62477 0.78960 1.00000
Rb3 Rb 0.90815 0.40344 0.28153 1.00000
Rb4 Rb 0.17584 0.25455 0.61817 1.00000
Ba1 Ba 0.38333 0.00259 0.96989 1.00000
O1 O 0.92831 0.97563 0.84738 1.00000
O2 O 0.83790 0.50397 0.53487 1.00000
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