FeMo5Rh6
Alexandria ALEXAlex-ID: agm006113373 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_50_spg71
MoRh MoRh2 Fe2Mo
2023-08-26 14:00:20.607071
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113373).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006113373
data_agm006113373
_cell_length_a 3.87615
_cell_length_b 7.25263
_cell_length_c 7.25263
_cell_angle_alpha 106.56669
_cell_angle_beta 105.48813
_cell_angle_gamma 105.48810
_cell_volume 174.84662
_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 0.50000 0.16634 0.83366 1.00000
Mo2 Mo 0.00000 0.33421 0.66579 1.00000
Mo3 Mo 0.50000 0.50000 0.50000 1.00000
Mo4 Mo 1.00000 0.66579 0.33421 1.00000
Mo5 Mo 0.50000 0.83366 0.16634 1.00000
Rh1 Rh 0.24811 0.08162 0.41441 1.00000
Rh2 Rh 0.75189 0.58559 0.91838 1.00000
Rh3 Rh 0.74465 0.24461 0.24461 1.00000
Rh4 Rh 0.25535 0.75539 0.75539 1.00000
Rh5 Rh 0.24811 0.41441 0.08162 1.00000
Rh6 Rh 0.75189 0.91838 0.58559 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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