Ba(Se2I)4
Alexandria ALEXAlex-ID: agm098046905 · 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
AB4C8_1455_spg1
SeI3 Se BaI2
2025-06-22 13:29:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098046905).
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 agm098046905
data_agm098046905
_cell_length_a 6.32535
_cell_length_b 10.01374
_cell_length_c 11.51940
_cell_angle_alpha 125.94774
_cell_angle_beta 77.42165
_cell_angle_gamma 90.32310
_cell_volume 569.57101
_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 0.53612 0.94652 0.86328 1.00000
Se1 Se 0.30770 0.25620 0.82494 1.00000
Se2 Se 0.32450 0.58634 0.74598 1.00000
Se3 Se 0.37623 0.59863 0.21258 1.00000
Se4 Se 0.67430 0.94845 0.46285 1.00000
Se5 Se 0.57745 0.57020 0.55190 1.00000
Se6 Se 0.49331 0.24017 0.61388 1.00000
Se7 Se 0.56803 0.35914 0.97544 1.00000
Se8 Se 0.53170 0.82053 0.22324 1.00000
I1 I 0.97213 0.12221 0.05482 1.00000
I2 I 0.24114 0.98225 0.18797 1.00000
I3 I 0.94567 0.57236 0.64655 1.00000
I4 I 0.95172 0.99699 0.63659 1.00000
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