Rb2MnOsCl6
Alexandria ALEXAlex-ID: agm004482796 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_376_spg139
Rb2MnCl6 Os
2017-08-31 11:52:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004482796).
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 agm004482796
data_agm004482796
_cell_length_a 7.29642
_cell_length_b 7.29642
_cell_length_c 6.87702
_cell_angle_alpha 57.96125
_cell_angle_beta 57.96125
_cell_angle_gamma 90.00000
_cell_volume 242.06812
_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
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
Os1 Os 0.00000 0.00000 0.00000 1.00000
Rb1 Rb 0.75000 0.25000 0.50000 1.00000
Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Cl1 Cl 0.25447 0.25447 0.49107 1.00000
Cl2 Cl 0.74553 0.74553 0.50893 1.00000
Cl3 Cl 0.23690 0.23690 0.00000 1.00000
Cl4 Cl 0.76310 0.76310 0.00000 1.00000
Cl5 Cl 0.76310 0.23690 0.00000 1.00000
Cl6 Cl 0.23690 0.76310 0.00000 1.00000
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