ThMg3Ir2
Alexandria ALEXAlex-ID: agm005808955 · 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_432_spg12
Mg3Ir ThIr
2023-08-22 15:09:35.313845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808955).
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 agm005808955
data_agm005808955
_cell_length_a 3.97480
_cell_length_b 8.38844
_cell_length_c 8.81445
_cell_angle_alpha 62.65402
_cell_angle_beta 76.96946
_cell_angle_gamma 76.29511
_cell_volume 251.29149
_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
Th1 Th 0.86341 0.07861 0.19457 1.00000
Th2 Th 0.13659 0.92139 0.80543 1.00000
Mg1 Mg 0.32033 0.45410 0.90525 1.00000
Mg2 Mg 0.96071 0.38381 0.69478 1.00000
Mg3 Mg 0.62516 0.25602 0.49366 1.00000
Mg4 Mg 0.37484 0.74398 0.50634 1.00000
Mg5 Mg 0.03929 0.61619 0.30522 1.00000
Mg6 Mg 0.67967 0.54590 0.09475 1.00000
Ir1 Ir 0.50296 0.14689 0.84720 1.00000
Ir2 Ir 0.49704 0.85311 0.15280 1.00000
Ir3 Ir 0.77970 0.70146 0.73913 1.00000
Ir4 Ir 0.22030 0.29854 0.26087 1.00000
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