Ba4PtSeCl2
Alexandria ALEXAlex-ID: agm004854504 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
Ba2Pt BaSe BaCl2
2022-07-13 13:12:38.689027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004854504).
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 agm004854504
data_agm004854504
_cell_length_a 4.57096
_cell_length_b 8.12513
_cell_length_c 8.21845
_cell_angle_alpha 73.25904
_cell_angle_beta 89.99973
_cell_angle_gamma 89.99969
_cell_volume 292.29363
_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 0.00000 0.72476 0.74366 1.00000
Ba2 Ba 1.00000 0.27524 0.25634 1.00000
Ba3 Ba 0.50000 0.72867 0.26869 1.00000
Ba4 Ba 0.50000 0.27133 0.73131 1.00000
Pt1 Pt 0.00000 0.49999 0.50000 1.00000
Se1 Se 0.50000 0.50000 1.00000 1.00000
Cl1 Cl 0.00000 0.00000 1.00000 1.00000
Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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