Na3Zn3In8
Alexandria ALEXAlex-ID: agm005688090 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_0_spg71
NaIn2 NaZn11 In
2023-06-29 10:32:25.870998
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688090).
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 agm005688090
data_agm005688090
_cell_length_a 4.97773
_cell_length_b 8.79817
_cell_length_c 8.79817
_cell_angle_alpha 72.68601
_cell_angle_beta 73.56756
_cell_angle_gamma 73.56756
_cell_volume 344.42370
_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 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.77604 0.22396 0.22396 1.00000
Na3 Na 0.22396 0.77604 0.77604 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Zn2 Zn 1.00000 0.87291 0.12709 1.00000
Zn3 Zn 0.00000 0.12709 0.87291 1.00000
In1 In 0.64093 0.05859 0.65956 1.00000
In2 In 0.35907 0.94141 0.34044 1.00000
In3 In 0.64093 0.65956 0.05859 1.00000
In4 In 0.35907 0.34044 0.94141 1.00000
In5 In 0.87145 0.77133 0.48576 1.00000
In6 In 0.12855 0.22867 0.51424 1.00000
In7 In 0.87145 0.48576 0.77133 1.00000
In8 In 0.12855 0.51424 0.22867 1.00000
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