Sr3GaIr2
Alexandria ALEXAlex-ID: agm005676010 · 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
AB2C3_2057_spg63
Sr2GaIr SrIr
2023-08-18 04:34:37.500149
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676010).
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 agm005676010
data_agm005676010
_cell_length_a 7.75904
_cell_length_b 9.41251
_cell_length_c 10.30891
_cell_angle_alpha 90.00000
_cell_angle_beta 117.45757
_cell_angle_gamma 90.00000
_cell_volume 668.07078
_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 0.29626 0.95786 0.06820 1.00000
Sr2 Sr 0.20374 0.45786 0.43180 1.00000
Sr3 Sr 0.70374 0.04214 0.93180 1.00000
Sr4 Sr 0.79626 0.54214 0.56820 1.00000
Sr5 Sr 0.29620 0.54213 0.06815 1.00000
Sr6 Sr 0.20380 0.04213 0.43185 1.00000
Sr7 Sr 0.70380 0.45787 0.93185 1.00000
Sr8 Sr 0.79620 0.95787 0.56815 1.00000
Sr9 Sr 0.96258 0.75003 0.17839 1.00000
Sr10 Sr 0.53742 0.25003 0.32161 1.00000
Sr11 Sr 0.03742 0.24997 0.82161 1.00000
Sr12 Sr 0.46258 0.74997 0.67839 1.00000
Ga1 Ga 0.65482 0.74996 0.28144 1.00000
Ga2 Ga 0.84518 0.24996 0.21856 1.00000
Ga3 Ga 0.34518 0.25004 0.71856 1.00000
Ga4 Ga 0.15482 0.75004 0.78144 1.00000
Ir1 Ir 0.75005 0.99996 0.25003 1.00000
Ir2 Ir 0.74995 0.49996 0.24997 1.00000
Ir3 Ir 0.24995 0.00004 0.74997 1.00000
Ir4 Ir 0.25005 0.50004 0.75003 1.00000
Ir5 Ir 0.40496 0.75001 0.36375 1.00000
Ir6 Ir 0.09504 0.25001 0.13625 1.00000
Ir7 Ir 0.59504 0.24999 0.63625 1.00000
Ir8 Ir 0.90496 0.74999 0.86375 1.00000
