Ba2PaTlSe5
Alexandria ALEXAlex-ID: agm005178249 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_365_spg71
Ba5(PaSe4)3 BaSe2 Ba2Pa(TlSe2)3 BaSe
2023-01-19 13:54:20.334123
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178249).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005178249
data_agm005178249
_cell_length_a 5.41841
_cell_length_b 7.89435
_cell_length_c 9.14442
_cell_angle_alpha 115.57221
_cell_angle_beta 107.23362
_cell_angle_gamma 90.00000
_cell_volume 333.26074
_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 0.21007 0.21007 0.42013 1.00000
Ba2 Ba 0.78993 0.78993 0.57987 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.63093 0.89300 0.26185 1.00000
Se2 Se 0.36907 0.10700 0.73815 1.00000
Se3 Se 0.36907 0.63115 0.73815 1.00000
Se4 Se 0.63093 0.36885 0.26185 1.00000
Se5 Se 0.00000 0.00000 0.00000 1.00000
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