NbGaIr2
Alexandria ALEXAlex-ID: agm005644058 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_4687_spg1
NbGaIr NbIr3 Ga5Ir3
2023-07-12 02:02:27.781459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644058).
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 agm005644058
data_agm005644058
_cell_length_a 4.55269
_cell_length_b 4.77979
_cell_length_c 5.66491
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 123.27364
_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 0.50000 0.66446 0.50000 1.00000
Nb2 Nb 0.00000 0.33554 0.00000 1.00000
Ga1 Ga 0.00000 0.30044 0.50000 1.00000
Ga2 Ga 0.50000 0.69956 0.00000 1.00000
Ir1 Ir 0.50000 0.18435 0.25120 1.00000
Ir2 Ir 0.50000 0.18435 0.74880 1.00000
Ir3 Ir 0.00000 0.81565 0.75120 1.00000
Ir4 Ir 0.00000 0.81565 0.24880 1.00000
