Mn4Mo5Ir
Alexandria ALEXAlex-ID: agm059281114 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_22_spg123
MoIr Mn2Mo Mo
2024-10-15 11:31:57.662968
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm059281114).
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 agm059281114
data_agm059281114
_cell_length_a 2.88700
_cell_length_b 2.88700
_cell_length_c 16.57422
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 138.14187
_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
Mn1 Mn 0.50000 0.50000 0.22047 1.00000
Mn2 Mn 0.50000 0.50000 0.39975 1.00000
Mn3 Mn 0.50000 0.50000 0.60025 1.00000
Mn4 Mn 0.50000 0.50000 0.77953 1.00000
Mo1 Mo 0.00000 0.00000 0.11502 1.00000
Mo2 Mo 0.00000 0.00000 0.30765 1.00000
Mo3 Mo 0.00000 0.00000 0.50000 1.00000
Mo4 Mo 0.00000 0.00000 0.69235 1.00000
Mo5 Mo 0.00000 0.00000 0.88498 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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