CaCuH6Pt
Alexandria ALEXAlex-ID: agm007016322 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_121_spg74
CaH6Pt Cu
2024-01-27 23:31:49.971467
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016322).
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 agm007016322
data_agm007016322
_cell_length_a 7.57943
_cell_length_b 7.57943
_cell_length_c 7.57943
_cell_angle_alpha 142.02420
_cell_angle_beta 120.91498
_cell_angle_gamma 72.42005
_cell_volume 225.45007
_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
Ca1 Ca 0.24128 0.99128 0.25000 1.00000
Ca2 Ca 0.75872 0.00872 0.75000 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
H1 H 0.24766 0.49766 0.75000 1.00000
H2 H 0.57785 0.82785 0.75000 1.00000
H3 H 0.59722 0.83286 0.23473 1.00000
H4 H 0.09813 0.36249 0.26527 1.00000
H5 H 0.59722 0.36249 0.76436 1.00000
H6 H 0.09813 0.83286 0.73564 1.00000
H7 H 0.75234 0.50234 0.25000 1.00000
H8 H 0.42215 0.17215 0.25000 1.00000
H9 H 0.40278 0.16714 0.76527 1.00000
H10 H 0.90187 0.63751 0.73473 1.00000
H11 H 0.40278 0.63751 0.23564 1.00000
H12 H 0.90187 0.16714 0.26436 1.00000
Pt1 Pt 0.00000 0.50000 0.50000 1.00000
Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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