Cs2Ga(ClF2)2
Alexandria ALEXAlex-ID: agm004567488 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_4_spg139
Cs3Ga2F9 CsGaCl4 CsCl3 CsCl
2022-06-19 13:19:13.934570
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004567488).
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 agm004567488
data_agm004567488
_cell_length_a 6.48029
_cell_length_b 6.48029
_cell_length_c 6.48029
_cell_angle_alpha 104.12807
_cell_angle_beta 112.20706
_cell_angle_gamma 112.20706
_cell_volume 208.14009
_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 0.50000 0.75000 0.25000 1.00000
Cs2 Cs 0.50000 0.25000 0.75000 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 1.00000 0.66144 0.66144 1.00000
Cl2 Cl 0.00000 0.33856 0.33856 1.00000
F1 F 0.00000 0.81818 0.18182 1.00000
F2 F 0.63636 0.81818 0.81818 1.00000
F3 F 0.00000 0.18182 0.81818 1.00000
F4 F 0.36364 0.18182 0.18182 1.00000
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