ThH4IrAu2
Alexandria ALEXAlex-ID: agm007100690 · 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
ABC2D4_415_spg82
Th(HIr)3 Th14Au51 ThH6Ir Au
2024-03-15 17:54:59.857403
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007100690).
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 agm007100690
data_agm007100690
_cell_length_a 4.97648
_cell_length_b 4.65548
_cell_length_c 5.70663
_cell_angle_alpha 66.07911
_cell_angle_beta 58.54236
_cell_angle_gamma 62.08941
_cell_volume 97.35546
_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 0.44243 0.02628 0.03411 1.00000
H1 H 0.89399 0.49666 0.12820 1.00000
H2 H 0.89583 0.00970 0.12419 1.00000
H3 H 0.40585 0.48606 0.15183 1.00000
H4 H 0.88732 0.05112 0.52576 1.00000
Ir1 Ir 0.64178 0.26719 0.35056 1.00000
Au1 Au 0.94294 0.49576 0.59289 1.00000
Au2 Au 0.26973 0.77816 0.70418 1.00000
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