Sc3Zn2Ir
Alexandria ALEXAlex-ID: agm040842782 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2535_spg2
Sc3Zn2Ir
2024-11-08 21:39:08.574650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040842782).
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 agm040842782
data_agm040842782
_cell_length_a 7.35691
_cell_length_b 7.35691
_cell_length_c 8.14245
_cell_angle_alpha 57.18015
_cell_angle_beta 57.18015
_cell_angle_gamma 36.88274
_cell_volume 217.07943
_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
Sc1 Sc 0.09020 0.09020 0.73848 1.00000
Sc2 Sc 0.24890 0.24890 0.26171 1.00000
Sc3 Sc 0.90980 0.90980 0.26152 1.00000
Sc4 Sc 0.41895 0.41895 0.74278 1.00000
Sc5 Sc 0.75110 0.75110 0.73829 1.00000
Sc6 Sc 0.58105 0.58105 0.25722 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Zn2 Zn 0.83391 0.83391 0.99626 1.00000
Zn3 Zn 0.16609 0.16609 0.00374 1.00000
Zn4 Zn 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.66450 0.66450 0.49945 1.00000
Ir2 Ir 0.33550 0.33550 0.50055 1.00000
获取直接链接