BaSe2
Alexandria ALEXAlex-ID: agm005449702 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_1300_spg12
BaSe2
2023-03-21 21:12:55.549434
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005449702).
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 agm005449702
data_agm005449702
_cell_length_a 7.26608
_cell_length_b 7.26608
_cell_length_c 6.98519
_cell_angle_alpha 79.86846
_cell_angle_beta 79.86846
_cell_angle_gamma 37.10045
_cell_volume 218.59567
_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 0.39739 0.39739 0.26283 1.00000
Ba2 Ba 0.60261 0.60261 0.73717 1.00000
Se1 Se 0.08087 0.08087 0.10299 1.00000
Se2 Se 0.84284 0.84284 0.60781 1.00000
Se3 Se 0.15716 0.15716 0.39219 1.00000
Se4 Se 0.91913 0.91913 0.89701 1.00000
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