Na3Zn2Ga5
Alexandria ALEXAlex-ID: agm003344486 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_91_spg72
Na7Ga13 NaZn11 NaZn2
2022-02-02 10:43:14.747581
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003344486).
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 agm003344486
data_agm003344486
_cell_length_a 6.13073
_cell_length_b 8.97247
_cell_length_c 8.97247
_cell_angle_alpha 80.36543
_cell_angle_beta 70.02313
_cell_angle_gamma 70.02310
_cell_volume 435.23182
_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 0.25000 0.00000 0.00000 1.00000
Na2 Na 0.75000 0.00000 0.00000 1.00000
Na3 Na 0.38724 0.37038 0.85514 1.00000
Na4 Na 0.61276 0.62962 0.14486 1.00000
Na5 Na 0.88724 0.85514 0.37038 1.00000
Na6 Na 0.11276 0.14486 0.62962 1.00000
Zn1 Zn 0.15794 0.69100 0.99311 1.00000
Zn2 Zn 0.84206 0.30900 0.00689 1.00000
Zn3 Zn 0.65794 0.99311 0.69100 1.00000
Zn4 Zn 0.34206 0.00689 0.30900 1.00000
Ga1 Ga 0.25000 0.50000 0.50000 1.00000
Ga2 Ga 0.75000 0.50000 0.50000 1.00000
Ga3 Ga 0.50149 0.74851 0.74851 1.00000
Ga4 Ga 0.99851 0.25149 0.25149 1.00000
Ga5 Ga 0.49851 0.25149 0.25149 1.00000
Ga6 Ga 0.00149 0.74851 0.74851 1.00000
Ga7 Ga 0.12625 0.51099 0.23650 1.00000
Ga8 Ga 0.87375 0.48901 0.76350 1.00000
Ga9 Ga 0.62625 0.23650 0.51099 1.00000
Ga10 Ga 0.37375 0.76350 0.48901 1.00000
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