SrGa2NiIr
Alexandria ALEXAlex-ID: agm005010667 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_47_spg156
SrGa3Ni2 Sr(GaIr)2 SrGaNi2
2022-07-04 16:56:30.222075
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010667).
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 agm005010667
data_agm005010667
_cell_length_a 4.20717
_cell_length_b 4.20717
_cell_length_c 7.13445
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 109.36329
_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
Sr1 Sr 0.00000 0.00000 0.99970 1.00000
Ga1 Ga 0.33333 0.66667 0.34242 1.00000
Ga2 Ga 0.66667 0.33333 0.65728 1.00000
Ni1 Ni 0.66667 0.33333 0.31058 1.00000
Ir1 Ir 0.33333 0.66667 0.69003 1.00000
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