RbBa2(MnAs)6
Alexandria ALEXAlex-ID: agm020409608 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D6_10_spg12
Ba(MnAs)3 Rb(MnAs)2 BaAs Mn
2024-09-30 13:36:38.060815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020409608).
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 agm020409608
data_agm020409608
_cell_length_a 9.24723
_cell_length_b 9.24723
_cell_length_c 7.42761
_cell_angle_alpha 61.75976
_cell_angle_beta 61.75976
_cell_angle_gamma 34.60157
_cell_volume 313.26820
_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 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.33914 0.33914 0.32253 1.00000
Ba2 Ba 0.66086 0.66086 0.67747 1.00000
Mn1 Mn 0.58506 0.07927 0.83515 1.00000
Mn2 Mn 0.92073 0.41494 0.16485 1.00000
Mn3 Mn 0.24379 0.75621 0.50000 1.00000
Mn4 Mn 0.41494 0.92073 0.16485 1.00000
Mn5 Mn 0.75621 0.24379 0.50000 1.00000
Mn6 Mn 0.07927 0.58506 0.83515 1.00000
As1 As 0.78327 0.78327 0.14232 1.00000
As2 As 0.12043 0.12043 0.46876 1.00000
As3 As 0.44937 0.44937 0.80120 1.00000
As4 As 0.21673 0.21673 0.85768 1.00000
As5 As 0.55063 0.55063 0.19880 1.00000
As6 As 0.87957 0.87957 0.53124 1.00000
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