BaHSe2S5
Alexandria ALEXAlex-ID: agm007126243 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_749_spg4
BaS3 H2S Se SeS7
2024-03-06 06:19:17.437787
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007126243).
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 agm007126243
data_agm007126243
_cell_length_a 17.37740
_cell_length_b 6.14977
_cell_length_c 5.91321
_cell_angle_alpha 60.21037
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 548.42134
_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 0.52187 0.21965 0.28756 1.00000
Ba2 Ba 0.02187 0.78035 0.71244 1.00000
H1 H 0.15075 0.32401 0.02385 1.00000
H2 H 0.65075 0.67599 0.97615 1.00000
Se1 Se 0.17873 0.20358 0.54520 1.00000
Se2 Se 0.39478 0.70889 0.67305 1.00000
Se3 Se 0.67873 0.79642 0.45480 1.00000
Se4 Se 0.89478 0.29111 0.32695 1.00000
S1 S 0.88081 0.60463 0.42742 1.00000
S2 S 0.07172 0.26274 0.71160 1.00000
S3 S 0.18111 0.47535 0.11115 1.00000
S4 S 0.34176 0.02831 0.35697 1.00000
S5 S 0.45448 0.13602 0.83052 1.00000
S6 S 0.38081 0.39537 0.57258 1.00000
S7 S 0.57172 0.73726 0.28840 1.00000
S8 S 0.68111 0.52465 0.88885 1.00000
S9 S 0.84176 0.97169 0.64303 1.00000
S10 S 0.95448 0.86398 0.16948 1.00000
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