MgCu3(H3Pt)4
Alexandria ALEXAlex-ID: agm006716744 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_5_spg155
Cu3Pt H10Pt MgH6Pt CuPt
2025-05-26 13:59:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006716744).
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 agm006716744
data_agm006716744
_cell_length_a 5.68406
_cell_length_b 5.68406
_cell_length_c 5.68406
_cell_angle_alpha 97.08443
_cell_angle_beta 97.08443
_cell_angle_gamma 97.08443
_cell_volume 179.05206
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.41571 0.58429 0.00000 1.00000
Cu2 Cu 0.00000 0.41571 0.58429 1.00000
Cu3 Cu 0.58429 0.00000 0.41571 1.00000
H1 H 0.30231 0.50000 0.69769 1.00000
H2 H 0.50000 0.94262 0.05738 1.00000
H3 H 0.94262 0.05738 0.50000 1.00000
H4 H 0.05738 0.50000 0.94262 1.00000
H5 H 0.02447 0.31502 0.26799 1.00000
H6 H 0.31502 0.26799 0.02447 1.00000
H7 H 0.26799 0.02447 0.31502 1.00000
H8 H 0.73201 0.68498 0.97553 1.00000
H9 H 0.68498 0.97553 0.73201 1.00000
H10 H 0.97553 0.73201 0.68498 1.00000
H11 H 0.50000 0.69769 0.30231 1.00000
H12 H 0.69769 0.30231 0.50000 1.00000
Pt1 Pt 0.13256 0.86744 0.50000 1.00000
Pt2 Pt 0.50000 0.13256 0.86744 1.00000
Pt3 Pt 0.86744 0.50000 0.13256 1.00000
Pt4 Pt 0.50000 0.50000 0.50000 1.00000
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