Sr4Bi2H
Alexandria ALEXAlex-ID: agm003447675 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1118_spg11
Sr2BiH Sr5Bi3 Sr
2022-02-17 17:51:48.848046
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003447675).
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 agm003447675
data_agm003447675
_cell_length_a 7.21273
_cell_length_b 7.41617
_cell_length_c 9.67869
_cell_angle_alpha 90.00000
_cell_angle_beta 109.54762
_cell_angle_gamma 90.00000
_cell_volume 487.88190
_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
Sr1 Sr 0.50646 0.50203 0.26028 1.00000
Sr2 Sr 0.10667 0.75000 0.91714 1.00000
Sr3 Sr 0.89333 0.25000 0.08286 1.00000
Sr4 Sr 0.50646 0.99797 0.26028 1.00000
Sr5 Sr 0.91559 0.25000 0.61917 1.00000
Sr6 Sr 0.49354 0.00203 0.73972 1.00000
Sr7 Sr 0.49354 0.49797 0.73972 1.00000
Sr8 Sr 0.08441 0.75000 0.38083 1.00000
Bi1 Bi 0.71812 0.75000 0.04916 1.00000
Bi2 Bi 0.28188 0.25000 0.95084 1.00000
Bi3 Bi 0.24337 0.25000 0.43065 1.00000
Bi4 Bi 0.75663 0.75000 0.56935 1.00000
H1 H 0.26866 0.75000 0.19635 1.00000
H2 H 0.73134 0.25000 0.80365 1.00000
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