NpTl(H3Pd)2
Alexandria ALEXAlex-ID: agm007719081 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_573_spg15
H4Pd TlHPd3 TlH3 NpH3
2024-03-05 18:07:29.030989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007719081).
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 agm007719081
data_agm007719081
_cell_length_a 7.15237
_cell_length_b 7.15237
_cell_length_c 4.55891
_cell_angle_alpha 85.50914
_cell_angle_beta 85.50914
_cell_angle_gamma 106.17723
_cell_volume 222.07109
_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
Np1 Np 0.84012 0.15988 0.25000 1.00000
Np2 Np 0.15988 0.84012 0.75000 1.00000
Tl1 Tl 0.39669 0.60331 0.25000 1.00000
Tl2 Tl 0.60331 0.39669 0.75000 1.00000
H1 H 0.29988 0.91490 0.21319 1.00000
H2 H 0.08510 0.70012 0.28681 1.00000
H3 H 0.70012 0.08510 0.78681 1.00000
H4 H 0.91490 0.29988 0.71319 1.00000
H5 H 0.12459 0.13034 0.49228 1.00000
H6 H 0.86966 0.87541 0.00772 1.00000
H7 H 0.87541 0.86966 0.50772 1.00000
H8 H 0.13034 0.12459 0.99228 1.00000
H9 H 0.53180 0.17385 0.37659 1.00000
H10 H 0.82615 0.46820 0.12341 1.00000
H11 H 0.46820 0.82615 0.62341 1.00000
H12 H 0.17385 0.53180 0.87659 1.00000
Pd1 Pd 0.15997 0.33026 0.70422 1.00000
Pd2 Pd 0.66974 0.84003 0.79578 1.00000
Pd3 Pd 0.84003 0.66974 0.29578 1.00000
Pd4 Pd 0.33026 0.15997 0.20422 1.00000
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