Ac5HRuRh2
Alexandria ALEXAlex-ID: agm005151925 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Ac3Rh2 Ac6Ru2Rh AcH2 Ru
2023-01-07 23:08:59.107948
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151925).
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 agm005151925
data_agm005151925
_cell_length_a 4.25942
_cell_length_b 9.30588
_cell_length_c 12.93141
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.22976
_cell_volume 498.96720
_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
Ac1 Ac 0.34932 0.69864 0.02057 1.00000
Ac2 Ac 0.68803 0.37606 0.87287 1.00000
Ac3 Ac 0.49566 0.99133 0.75332 1.00000
Ac4 Ac 0.29801 0.59602 0.68576 1.00000
Ac5 Ac 0.97144 0.94287 0.49607 1.00000
Ac6 Ac 0.65068 0.30136 0.52057 1.00000
Ac7 Ac 0.31197 0.62394 0.37287 1.00000
Ac8 Ac 0.50434 0.00867 0.25332 1.00000
Ac9 Ac 0.70199 0.40398 0.18576 1.00000
Ac10 Ac 0.02856 0.05713 0.99607 1.00000
H1 H 0.55564 0.11129 0.91725 1.00000
H2 H 0.44436 0.88871 0.41725 1.00000
Ru1 Ru 0.81501 0.63003 0.53354 1.00000
Ru2 Ru 0.18499 0.36997 0.03354 1.00000
Rh1 Rh 0.88583 0.77165 0.84483 1.00000
Rh2 Rh 0.11149 0.22298 0.69975 1.00000
Rh3 Rh 0.11417 0.22835 0.34483 1.00000
Rh4 Rh 0.88851 0.77702 0.19975 1.00000
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