ScMnBr
Alexandria ALEXAlex-ID: agm005677971 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_317_spg166
Sc20Mn5Br24 ScMn2 ScBr3
2023-06-18 09:44:26.092273
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677971).
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 agm005677971
data_agm005677971
_cell_length_a 3.67389
_cell_length_b 3.67389
_cell_length_c 11.58749
_cell_angle_alpha 90.17567
_cell_angle_beta 98.92831
_cell_angle_gamma 120.05505
_cell_volume 133.13434
_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
Sc1 Sc 0.88396 0.44046 0.32441 1.00000
Sc2 Sc 0.11604 0.55954 0.67559 1.00000
Mn1 Mn 0.32783 0.16371 0.49154 1.00000
Mn2 Mn 0.67217 0.83629 0.50846 1.00000
Br1 Br 0.55346 0.27989 0.83335 1.00000
Br2 Br 0.44654 0.72011 0.16665 1.00000
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