U12IrRh5
Alexandria ALEXAlex-ID: agm068436838 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C12_101_spg12
U2IrRh U URh
2024-09-21 23:31:37.640440
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068436838).
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 agm068436838
data_agm068436838
_cell_length_a 5.51530
_cell_length_b 7.22220
_cell_length_c 8.57846
_cell_angle_alpha 106.24412
_cell_angle_beta 97.98854
_cell_angle_gamma 96.22473
_cell_volume 320.95477
_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
U1 U 0.97445 0.55644 0.86118 1.00000
U2 U 0.02555 0.44356 0.13882 1.00000
U3 U 0.52602 0.44441 0.63710 1.00000
U4 U 0.47398 0.55559 0.36290 1.00000
U5 U 0.86105 0.77796 0.30530 1.00000
U6 U 0.80851 0.89031 0.02862 1.00000
U7 U 0.19149 0.10969 0.97138 1.00000
U8 U 0.13895 0.22204 0.69470 1.00000
U9 U 0.69215 0.11069 0.47140 1.00000
U10 U 0.36003 0.77899 0.80404 1.00000
U11 U 0.63997 0.22101 0.19596 1.00000
U12 U 0.30785 0.88931 0.52860 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Rh1 Rh 0.00000 0.50000 0.50000 1.00000
Rh2 Rh 0.33327 0.83462 0.16762 1.00000
Rh3 Rh 0.66673 0.16538 0.83238 1.00000
Rh4 Rh 0.83423 0.83263 0.66598 1.00000
Rh5 Rh 0.16577 0.16737 0.33402 1.00000
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