CsMn2InBr8
Alexandria ALEXAlex-ID: agm004908751 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_860_spg2
CsInBr4 MnBr2
2023-01-08 22:37:25.283280
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004908751).
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 agm004908751
data_agm004908751
_cell_length_a 6.78850
_cell_length_b 6.97618
_cell_length_c 9.77470
_cell_angle_alpha 79.24925
_cell_angle_beta 74.22152
_cell_angle_gamma 67.56776
_cell_volume 409.97117
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.42328 0.42200 0.71070 1.00000
Mn2 Mn 0.57672 0.57800 0.28930 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.23152 0.69424 0.18723 1.00000
Br2 Br 0.64187 0.93648 0.15612 1.00000
Br3 Br 0.93218 0.31692 0.16714 1.00000
Br4 Br 0.76848 0.30576 0.81277 1.00000
Br5 Br 0.35813 0.06352 0.84388 1.00000
Br6 Br 0.06782 0.68308 0.83286 1.00000
Br7 Br 0.59742 0.68638 0.52209 1.00000
Br8 Br 0.40258 0.31362 0.47791 1.00000
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