Cr5MoRh6
Alexandria ALEXAlex-ID: agm006113371 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_74_spg10
MoRh3 Cr CrRh2
2023-08-25 00:13:50.278372
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113371).
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 agm006113371
data_agm006113371
_cell_length_a 4.59964
_cell_length_b 5.38218
_cell_length_c 6.54442
_cell_angle_alpha 90.00616
_cell_angle_beta 91.18668
_cell_angle_gamma 89.99498
_cell_volume 161.97953
_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
Cr1 Cr 0.67286 0.49997 0.32665 1.00000
Cr2 Cr 0.33243 0.00001 0.66447 1.00000
Cr3 Cr 0.00000 0.50000 0.00000 1.00000
Cr4 Cr 0.66757 0.99999 0.33553 1.00000
Cr5 Cr 0.32714 0.50003 0.67335 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.82400 0.74822 0.66119 1.00000
Rh2 Rh 0.82401 0.25176 0.66119 1.00000
Rh3 Rh 0.50000 0.25383 0.99999 1.00000
Rh4 Rh 0.50001 0.74617 0.00001 1.00000
Rh5 Rh 0.17599 0.74824 0.33881 1.00000
Rh6 Rh 0.17600 0.25178 0.33881 1.00000
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