BiBPbS4
Alexandria ALEXAlex-ID: agm005240892 · 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
ABCD4_561_spg11
B2Pb2S5 Bi2S3
2023-05-06 14:50:42.477806
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240892).
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 agm005240892
data_agm005240892
_cell_length_a 6.36309
_cell_length_b 6.34219
_cell_length_c 9.23209
_cell_angle_alpha 74.06033
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 358.24469
_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
Bi1 Bi 0.73765 0.30614 0.85317 1.00000
Bi2 Bi 0.23765 0.69386 0.14683 1.00000
B1 B 0.75191 0.83527 0.19943 1.00000
B2 B 0.25191 0.16473 0.80057 1.00000
Pb1 Pb 0.68194 0.28025 0.43247 1.00000
Pb2 Pb 0.18194 0.71975 0.56753 1.00000
S1 S 0.76059 0.59048 0.59129 1.00000
S2 S 0.26059 0.40952 0.40871 1.00000
S3 S 0.51082 0.97992 0.20970 1.00000
S4 S 0.01082 0.02008 0.79030 1.00000
S5 S 0.49177 0.02698 0.76933 1.00000
S6 S 0.99177 0.97302 0.23067 1.00000
S7 S 0.76451 0.57801 0.14883 1.00000
S8 S 0.26451 0.42199 0.85117 1.00000
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