GaCu(H4Pt)2
Alexandria ALEXAlex-ID: agm007750016 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1313_spg2
CuH4 H10Pt GaCuPt2 GaPt
2024-02-09 01:41:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007750016).
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 agm007750016
data_agm007750016
_cell_length_a 4.85039
_cell_length_b 5.93340
_cell_length_c 4.91250
_cell_angle_alpha 79.90997
_cell_angle_beta 59.26779
_cell_angle_gamma 89.20025
_cell_volume 119.16624
_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
Ga1 Ga 0.33525 0.39169 0.51132 1.00000
Cu1 Cu 0.89071 0.04303 0.89110 1.00000
H1 H 0.02628 0.61953 0.55001 1.00000
H2 H 0.08640 0.78750 0.87250 1.00000
H3 H 0.20897 0.10990 0.41946 1.00000
H4 H 0.54663 0.52418 0.83972 1.00000
H5 H 0.60772 0.67959 0.28074 1.00000
H6 H 0.06174 0.02819 0.12828 1.00000
H7 H 0.58793 0.07217 0.82250 1.00000
H8 H 0.00771 0.41776 0.19883 1.00000
Pt1 Pt 0.82628 0.57624 0.94725 1.00000
Pt2 Pt 0.31438 0.25021 0.03828 1.00000
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