ThH8Pd3Pt2
Alexandria ALEXAlex-ID: agm006674875 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_390_spg8
H4Pd Th(HPt)3 ThPd2Pt Th(H3Pd4)2
2024-02-25 02:05:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006674875).
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 agm006674875
data_agm006674875
_cell_length_a 5.45503
_cell_length_b 5.45503
_cell_length_c 5.48166
_cell_angle_alpha 87.56285
_cell_angle_beta 87.56285
_cell_angle_gamma 61.85679
_cell_volume 143.65741
_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
Th1 Th 0.84453 0.84453 0.57393 1.00000
H1 H 0.16835 0.16835 0.28766 1.00000
H2 H 0.87993 0.87993 0.03276 1.00000
H3 H 0.77395 0.34334 0.60519 1.00000
H4 H 0.34334 0.77395 0.60519 1.00000
H5 H 0.16510 0.16510 0.90623 1.00000
H6 H 0.65006 0.65006 0.17650 1.00000
H7 H 0.66328 0.24434 0.16670 1.00000
H8 H 0.24434 0.66328 0.16670 1.00000
Pd1 Pd 0.53377 0.53377 0.87737 1.00000
Pd2 Pd 0.52145 0.02548 0.07144 1.00000
Pd3 Pd 0.02548 0.52145 0.07144 1.00000
Pt1 Pt 0.19161 0.19161 0.59237 1.00000
Pt2 Pt 0.49545 0.49545 0.38985 1.00000
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