Cs2BeF
Alexandria ALEXAlex-ID: agm005494418 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_33_spg122
Cs2BeF4 Cs Be
2023-03-18 09:00:20.811059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005494418).
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 agm005494418
data_agm005494418
_cell_length_a 7.82269
_cell_length_b 7.82269
_cell_length_c 7.82269
_cell_angle_alpha 113.62567
_cell_angle_beta 113.62567
_cell_angle_gamma 101.44814
_cell_volume 363.19660
_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
Cs1 Cs 0.37500 0.96551 0.09051 1.00000
Cs2 Cs 0.87500 0.28449 0.90949 1.00000
Cs3 Cs 0.03449 0.12500 0.40949 1.00000
Cs4 Cs 0.71551 0.62500 0.59051 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.50000 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
F2 F 0.75000 0.25000 0.50000 1.00000
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