BaTaS3
Alexandria ALEXAlex-ID: agm005755970 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8755_spg1
Ba17(Ta5S21)2 Ta5S8 BaS
2023-07-06 00:12:39.446443
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755970).
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 agm005755970
data_agm005755970
_cell_length_a 7.36082
_cell_length_b 7.99028
_cell_length_c 9.48465
_cell_angle_alpha 49.05970
_cell_angle_beta 58.37167
_cell_angle_gamma 84.28926
_cell_volume 331.95020
_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 0.81528 0.49238 0.29141 1.00000
Ba2 Ba 0.29756 0.03843 0.16923 1.00000
Ta1 Ta 0.14839 0.29514 0.54259 1.00000
Ta2 Ta 0.95286 0.22503 0.92250 1.00000
S1 S 0.29079 0.40519 0.20244 1.00000
S2 S 0.33939 0.55599 0.51075 1.00000
S3 S 0.20768 0.02763 0.87378 1.00000
S4 S 0.85781 0.48037 0.66058 1.00000
S5 S 0.81759 0.13353 0.25277 1.00000
S6 S 0.78869 0.97610 0.89157 1.00000
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