Th2H7Pd2
Alexandria ALEXAlex-ID: agm007252502 · 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
A2B2C7_786_spg2
ThH4Pd3 Th4H15 ThPd3
2025-05-27 21:19:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007252502).
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 agm007252502
data_agm007252502
_cell_length_a 3.89257
_cell_length_b 6.00746
_cell_length_c 6.22782
_cell_angle_alpha 67.43536
_cell_angle_beta 71.80077
_cell_angle_gamma 71.10892
_cell_volume 124.25821
_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 0.28167 0.70345 0.73360 1.00000
Th2 Th 0.71833 0.29655 0.26640 1.00000
H1 H 0.71134 0.63789 0.93977 1.00000
H2 H 0.78365 0.89188 0.54131 1.00000
H3 H 0.28866 0.36211 0.06023 1.00000
H4 H 0.21635 0.10812 0.45869 1.00000
H5 H 0.48638 0.72488 0.30256 1.00000
H6 H 0.00000 0.00000 0.00000 1.00000
H7 H 0.51362 0.27512 0.69744 1.00000
Pd1 Pd 0.01212 0.26723 0.70873 1.00000
Pd2 Pd 0.98788 0.73277 0.29127 1.00000
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