Bi3Pt3Rh2
Alexandria ALEXAlex-ID: agm009656586 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_10_spg63
BiPt Rh
2024-06-01 11:03:48.192854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009656586).
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 agm009656586
data_agm009656586
_cell_length_a 5.59433
_cell_length_b 5.59433
_cell_length_c 16.29384
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.26646
_cell_volume 319.06970
_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
Bi1 Bi 0.05166 0.94834 0.89010 1.00000
Bi2 Bi 0.94834 0.05166 0.39010 1.00000
Bi3 Bi 0.05166 0.94834 0.60990 1.00000
Bi4 Bi 0.94834 0.05166 0.10990 1.00000
Bi5 Bi 0.34540 0.65460 0.75000 1.00000
Bi6 Bi 0.65460 0.34540 0.25000 1.00000
Pt1 Pt 0.35716 0.64284 0.99007 1.00000
Pt2 Pt 0.64284 0.35716 0.49007 1.00000
Pt3 Pt 0.35716 0.64284 0.50993 1.00000
Pt4 Pt 0.64284 0.35716 0.00993 1.00000
Pt5 Pt 0.60505 0.39495 0.75000 1.00000
Pt6 Pt 0.39495 0.60505 0.25000 1.00000
Rh1 Rh 0.21487 0.78513 0.37076 1.00000
Rh2 Rh 0.78513 0.21487 0.87076 1.00000
Rh3 Rh 0.21487 0.78513 0.12924 1.00000
Rh4 Rh 0.78513 0.21487 0.62924 1.00000
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