CaH8Pd2Au
Alexandria ALEXAlex-ID: agm007162541 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_4_spg155
PdAu17 Ca(H6Pd)2 CaH3Pd H2Pd2Au
2024-10-22 09:24:41.389208
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007162541).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007162541
data_agm007162541
_cell_length_a 6.40937
_cell_length_b 6.40937
_cell_length_c 6.40937
_cell_angle_alpha 44.37420
_cell_angle_beta 44.37420
_cell_angle_gamma 44.37420
_cell_volume 117.05224
_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 0.50000 0.50000 0.50000 1.00000
H1 H 0.81759 0.81759 0.81759 1.00000
H2 H 0.74785 0.07532 0.36143 1.00000
H3 H 0.18241 0.18241 0.18241 1.00000
H4 H 0.36143 0.74785 0.07532 1.00000
H5 H 0.63857 0.25215 0.92468 1.00000
H6 H 0.07532 0.36143 0.74785 1.00000
H7 H 0.92468 0.63857 0.25215 1.00000
H8 H 0.25215 0.92468 0.63857 1.00000
Pd1 Pd 0.72389 0.72389 0.72389 1.00000
Pd2 Pd 0.27611 0.27611 0.27611 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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