Rb3(MnSe2)2
Alexandria ALEXAlex-ID: agm005642012 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_634_spg15
Rb2MnSe2 Rb7(MnSe2)5
2023-06-27 10:59:41.029807
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642012).
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 agm005642012
data_agm005642012
_cell_length_a 7.26494
_cell_length_b 9.31308
_cell_length_c 9.31308
_cell_angle_alpha 73.85980
_cell_angle_beta 93.93761
_cell_angle_gamma 93.93760
_cell_volume 603.03954
_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 0.04723 0.25842 0.98875 1.00000
Rb2 Rb 0.45277 0.01125 0.74158 1.00000
Rb3 Rb 0.95277 0.74158 0.01125 1.00000
Rb4 Rb 0.54723 0.98875 0.25842 1.00000
Rb5 Rb 0.75000 0.40177 0.59823 1.00000
Rb6 Rb 0.25000 0.59823 0.40177 1.00000
Mn1 Mn 0.56158 0.41050 0.16738 1.00000
Mn2 Mn 0.93842 0.83262 0.58950 1.00000
Mn3 Mn 0.43842 0.58950 0.83262 1.00000
Mn4 Mn 0.06158 0.16738 0.41050 1.00000
Se1 Se 0.52376 0.32031 0.93651 1.00000
Se2 Se 0.97624 0.06349 0.67969 1.00000
Se3 Se 0.47624 0.67969 0.06349 1.00000
Se4 Se 0.02376 0.93651 0.32031 1.00000
Se5 Se 0.88877 0.38738 0.26399 1.00000
Se6 Se 0.61123 0.73601 0.61262 1.00000
Se7 Se 0.11123 0.61262 0.73601 1.00000
Se8 Se 0.38877 0.26399 0.38738 1.00000
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