Be2GaI6
Alexandria ALEXAlex-ID: agm097870545 · 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
AB2C6_6267_spg1
GaI2 BeI2
2025-04-08 12:23:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097870545).
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 agm097870545
data_agm097870545
_cell_length_a 4.84318
_cell_length_b 7.49403
_cell_length_c 14.39125
_cell_angle_alpha 90.12958
_cell_angle_beta 86.54924
_cell_angle_gamma 79.60182
_cell_volume 512.77385
_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
Be1 Be 0.24110 0.18598 0.82221 1.00000
Be2 Be 0.78630 0.18569 0.82231 1.00000
Ga1 Ga 0.59706 0.62341 0.29972 1.00000
I1 I 0.44213 0.37975 0.92118 1.00000
I2 I 0.49068 0.46357 0.44562 1.00000
I3 I 0.37630 0.94446 0.27439 1.00000
I4 I 0.59349 0.92279 0.78766 1.00000
I5 I 0.97570 0.46535 0.18447 1.00000
I6 I 0.99724 0.32900 0.69244 1.00000
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