ThH8Ir2Pt
Alexandria ALEXAlex-ID: agm004875559 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_736_spg12
ThH6Ir H10Pt Th(H3Pt)4 Ir
2023-01-01 22:27:40.223065
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875559).
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 agm004875559
data_agm004875559
_cell_length_a 4.19330
_cell_length_b 5.04294
_cell_length_c 6.49575
_cell_angle_alpha 60.94639
_cell_angle_beta 71.16930
_cell_angle_gamma 65.43284
_cell_volume 107.93826
_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 0.50000 0.50000 0.50000 1.00000
H1 H 0.85187 0.76365 0.53260 1.00000
H2 H 0.70116 0.46830 0.12938 1.00000
H3 H 0.14813 0.23635 0.46740 1.00000
H4 H 0.29884 0.53170 0.87062 1.00000
H5 H 0.63183 0.01425 0.23793 1.00000
H6 H 0.36817 0.98575 0.76207 1.00000
H7 H 0.11599 0.01425 0.23793 1.00000
H8 H 0.88401 0.98575 0.76207 1.00000
Ir1 Ir 0.24857 0.32602 0.17685 1.00000
Ir2 Ir 0.75143 0.67398 0.82315 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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