LiBe2InCl6
Alexandria ALEXAlex-ID: agm004980098 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_755_spg15
Li2BeCl4 BeInCl3 BeCl2
2023-01-12 22:15:23.668871
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004980098).
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 agm004980098
data_agm004980098
_cell_length_a 5.84936
_cell_length_b 9.53223
_cell_length_c 9.53223
_cell_angle_alpha 99.01076
_cell_angle_beta 84.72392
_cell_angle_gamma 84.72392
_cell_volume 519.64355
_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
Li1 Li 0.25000 0.38136 0.61864 1.00000
Li2 Li 0.75000 0.61864 0.38136 1.00000
Be1 Be 0.29386 0.77406 0.62852 1.00000
Be2 Be 0.20614 0.37148 0.22594 1.00000
Be3 Be 0.70614 0.22594 0.37148 1.00000
Be4 Be 0.79386 0.62852 0.77406 1.00000
In1 In 0.25000 0.88683 0.11317 1.00000
In2 In 0.75000 0.11317 0.88683 1.00000
Cl1 Cl 0.25964 0.94518 0.77762 1.00000
Cl2 Cl 0.24036 0.22238 0.05482 1.00000
Cl3 Cl 0.74036 0.05482 0.22238 1.00000
Cl4 Cl 0.75964 0.77762 0.94518 1.00000
Cl5 Cl 0.43771 0.79928 0.43879 1.00000
Cl6 Cl 0.06229 0.56121 0.20072 1.00000
Cl7 Cl 0.56229 0.20072 0.56121 1.00000
Cl8 Cl 0.93771 0.43879 0.79928 1.00000
Cl9 Cl 0.96770 0.69859 0.59859 1.00000
Cl10 Cl 0.53230 0.40141 0.30141 1.00000
Cl11 Cl 0.03230 0.30141 0.40141 1.00000
Cl12 Cl 0.46770 0.59859 0.69859 1.00000
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