ThH7(PtAu)2
Alexandria ALEXAlex-ID: agm006467390 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
Th4H15 Th14Au51 H6Au Th(HPt)3
2024-02-29 07:44:01.914672
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006467390).
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 agm006467390
data_agm006467390
_cell_length_a 7.43268
_cell_length_b 7.43268
_cell_length_c 7.43268
_cell_angle_alpha 151.94267
_cell_angle_beta 137.30625
_cell_angle_gamma 51.86868
_cell_volume 130.33537
_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 0.53821 0.50000 0.03821 1.00000
H1 H 0.45290 0.09541 0.35749 1.00000
H2 H 0.81543 0.76377 0.05165 1.00000
H3 H 0.93522 0.40024 0.53499 1.00000
H4 H 0.26208 0.90459 0.35749 1.00000
H5 H 0.28788 0.23623 0.05165 1.00000
H6 H 0.13475 0.59976 0.53499 1.00000
H7 H 0.82695 0.00000 0.82695 1.00000
Pt1 Pt 0.14176 0.10613 0.03563 1.00000
Pt2 Pt 0.92950 0.89387 0.03563 1.00000
Au1 Au 0.79434 0.20686 0.58748 1.00000
Au2 Au 0.38062 0.79314 0.58748 1.00000
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