NbZnIr
Alexandria ALEXAlex-ID: agm005644366 · 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
ABC_8_spg63
NbZnIr
2023-06-18 14:41:26.259610
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644366).
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 agm005644366
data_agm005644366
_cell_length_a 4.28424
_cell_length_b 4.86382
_cell_length_c 5.17507
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 116.13067
_cell_volume 96.81509
_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
Nb1 Nb 0.20987 0.41974 0.75000 1.00000
Nb2 Nb 0.79013 0.58026 0.25000 1.00000
Zn1 Zn 0.50000 0.00000 0.50000 1.00000
Zn2 Zn 0.50000 0.00000 0.00000 1.00000
Ir1 Ir 0.11383 0.22766 0.25000 1.00000
Ir2 Ir 0.88617 0.77234 0.75000 1.00000
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