Ba2MnBr2
Alexandria ALEXAlex-ID: agm005409463 · 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
AB2C2_5_spg139
Ba Mn BaBr2
2023-03-17 18:02:05.230647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409463).
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 agm005409463
data_agm005409463
_cell_length_a 8.94963
_cell_length_b 8.94963
_cell_length_c 8.94963
_cell_angle_alpha 146.64663
_cell_angle_beta 146.64663
_cell_angle_gamma 47.88729
_cell_volume 215.80950
_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
Ba1 Ba 0.62642 0.62642 0.00000 1.00000
Ba2 Ba 0.37358 0.37358 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.25000 0.75000 0.50000 1.00000
Br2 Br 0.75000 0.25000 0.50000 1.00000
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