Cr2Pd9Pt
Alexandria ALEXAlex-ID: agm044179968 · 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
AB2C9_112_spg2
CrPd8 CrPd6 Cr3PdPt4
2025-03-02 09:05:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044179968).
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 agm044179968
data_agm044179968
_cell_length_a 6.19340
_cell_length_b 6.19340
_cell_length_c 8.78373
_cell_angle_alpha 64.93875
_cell_angle_beta 115.06125
_cell_angle_gamma 143.19944
_cell_volume 180.60380
_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 0.08303 0.91697 0.75203 1.00000
Cr2 Cr 0.91697 0.08303 0.24797 1.00000
Pd1 Pd 0.41979 0.58021 0.75009 1.00000
Pd2 Pd 0.58021 0.41979 0.24991 1.00000
Pd3 Pd 0.50000 0.50000 0.50000 1.00000
Pd4 Pd 0.83696 0.16304 0.50137 1.00000
Pd5 Pd 0.66758 0.33242 0.00023 1.00000
Pd6 Pd 0.25462 0.74538 0.25098 1.00000
Pd7 Pd 0.16304 0.83696 0.49863 1.00000
Pd8 Pd 0.74538 0.25462 0.74902 1.00000
Pd9 Pd 0.33242 0.66758 0.99977 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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