NaGaICl
Alexandria ALEXAlex-ID: agm005200525 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_778_spg160
Ga2I3 NaCl Ga
2022-07-10 14:36:35.020598
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005200525).
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 agm005200525
data_agm005200525
_cell_length_a 4.33143
_cell_length_b 4.33043
_cell_length_c 8.03563
_cell_angle_alpha 89.97832
_cell_angle_beta 105.64902
_cell_angle_gamma 119.98489
_cell_volume 124.06777
_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
Na1 Na 0.33512 0.56574 0.91579 1.00000
Ga1 Ga 0.96157 0.37859 0.35561 1.00000
I1 I 0.47085 0.13342 0.61925 1.00000
Cl1 Cl 0.11036 0.95305 0.07901 1.00000
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