Mo2(PtRh)5
Alexandria ALEXAlex-ID: agm005662957 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_18_spg12
Mo(PtRh)4 MoRh3 MoPt2
2023-06-19 03:13:58.562699
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662957).
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 agm005662957
data_agm005662957
_cell_length_a 3.87436
_cell_length_b 6.19358
_cell_length_c 8.33692
_cell_angle_alpha 72.81004
_cell_angle_beta 76.56387
_cell_angle_gamma 71.77363
_cell_volume 179.35743
_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 0.91460 0.41380 0.75700 1.00000
Mo2 Mo 0.08540 0.58620 0.24300 1.00000
Pt1 Pt 0.83859 0.82642 0.49640 1.00000
Pt2 Pt 0.25541 0.74075 0.74842 1.00000
Pt3 Pt 0.74459 0.25925 0.25158 1.00000
Pt4 Pt 0.16141 0.17358 0.50360 1.00000
Pt5 Pt 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.33351 0.33721 0.99576 1.00000
Rh3 Rh 0.42459 0.90131 0.24951 1.00000
Rh4 Rh 0.57541 0.09869 0.75049 1.00000
Rh5 Rh 0.66649 0.66279 0.00424 1.00000
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