Mo3IrRu3
Alexandria ALEXAlex-ID: agm005990508 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_294_spg65
MoIr Mo MoRu3
2023-08-06 08:17:29.166032
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990508).
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
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# CIF generated by HEAS from Alexandria entry agm005990508
data_agm005990508
_cell_length_a 6.08285
_cell_length_b 6.08285
_cell_length_c 5.91790
_cell_angle_alpha 89.99984
_cell_angle_beta 89.99983
_cell_angle_gamma 90.94049
_cell_volume 218.93894
_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
Mo1 Mo 0.99999 0.99999 0.75192 1.00000
Mo2 Mo 0.50000 1.00000 0.25136 1.00000
Mo3 Mo 1.00000 0.50000 0.25136 1.00000
Mo4 Mo 0.50000 0.00000 0.74864 1.00000
Mo5 Mo 0.00000 0.50000 0.74864 1.00000
Mo6 Mo 0.00001 0.00001 0.24808 1.00000
Ir1 Ir 0.28017 0.28017 0.99999 1.00000
Ir2 Ir 0.71983 0.71983 0.00001 1.00000
Ru1 Ru 0.27860 0.27860 0.50000 1.00000
Ru2 Ru 0.27369 0.72631 0.50000 1.00000
Ru3 Ru 0.72631 0.27369 0.50000 1.00000
Ru4 Ru 0.27789 0.72211 1.00000 1.00000
Ru5 Ru 0.72211 0.27789 0.00000 1.00000
Ru6 Ru 0.72140 0.72140 0.50000 1.00000
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