Ac3Ni2I
Alexandria ALEXAlex-ID: agm005754665 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_39_spg63
Ac2Ni2I Ac
2023-08-23 05:08:58.829703
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754665).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005754665
data_agm005754665
_cell_length_a 4.84374
_cell_length_b 7.88817
_cell_length_c 10.65179
_cell_angle_alpha 89.99997
_cell_angle_beta 90.00000
_cell_angle_gamma 107.88005
_cell_volume 387.32897
_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
Ac1 Ac 0.62098 0.24196 0.04583 1.00000
Ac2 Ac 0.08403 0.16806 0.75000 1.00000
Ac3 Ac 0.62098 0.24196 0.45417 1.00000
Ac4 Ac 0.91597 0.83194 0.25000 1.00000
Ac5 Ac 0.37902 0.75804 0.95417 1.00000
Ac6 Ac 0.37902 0.75804 0.54583 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Ni3 Ni 0.49281 0.98561 0.25000 1.00000
Ni4 Ni 0.50719 0.01439 0.75000 1.00000
I1 I 0.23035 0.46070 0.25000 1.00000
I2 I 0.76965 0.53930 0.75000 1.00000
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