Ga(CuI2)3
Alexandria ALEXAlex-ID: agm002014367 · 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
AB3C6_1140_spg1
Cu3I4 GaCuI4 Cu
2021-09-17 04:05:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014367).
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 agm002014367
data_agm002014367
_cell_length_a 5.66958
_cell_length_b 9.35680
_cell_length_c 8.10339
_cell_angle_alpha 112.93609
_cell_angle_beta 110.40225
_cell_angle_gamma 90.07053
_cell_volume 366.34739
_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
I1 I 0.62269 0.24138 0.81689 1.00000
I2 I 0.28085 0.06966 0.17345 1.00000
I3 I 0.94625 0.92215 0.47939 1.00000
I4 I 0.27735 0.58710 0.13524 1.00000
I5 I 0.93142 0.40184 0.48242 1.00000
I6 I 0.61278 0.72935 0.84079 1.00000
Cu1 Cu 0.85769 0.47442 0.80346 1.00000
Cu2 Cu 0.34209 0.45401 0.78256 1.00000
Cu3 Cu 0.20164 0.17403 0.50428 1.00000
Ga1 Ga 0.53638 0.84010 0.16999 1.00000
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