PaTl(H4Pd)2
Alexandria ALEXAlex-ID: agm007478528 · 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_14_spg1
PaTlPd6 TlH3 PaH4 H4Pd
2024-08-14 09:25:47.272448
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478528).
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 agm007478528
data_agm007478528
_cell_length_a 5.59352
_cell_length_b 5.59352
_cell_length_c 5.61817
_cell_angle_alpha 70.86273
_cell_angle_beta 70.86273
_cell_angle_gamma 43.70845
_cell_volume 113.63161
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
H1 H 0.08814 0.08814 0.39000 1.00000
H2 H 0.29314 0.29314 0.83492 1.00000
H3 H 0.91186 0.91186 0.61000 1.00000
H4 H 0.70686 0.70686 0.16508 1.00000
H5 H 0.42264 0.87846 0.67068 1.00000
H6 H 0.57736 0.12154 0.32932 1.00000
H7 H 0.87846 0.42264 0.67068 1.00000
H8 H 0.12154 0.57736 0.32932 1.00000
Pd1 Pd 0.72709 0.72709 0.83352 1.00000
Pd2 Pd 0.27291 0.27291 0.16648 1.00000
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