AcTh(H3Pd)2
Alexandria ALEXAlex-ID: agm007731246 · 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_560_spg15
AcH3 AcH4Pd ThPd3 Th4H15
2024-03-05 18:09:03.016299
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007731246).
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 agm007731246
data_agm007731246
_cell_length_a 6.40743
_cell_length_b 6.40743
_cell_length_c 6.47660
_cell_angle_alpha 77.68680
_cell_angle_beta 77.68680
_cell_angle_gamma 100.16761
_cell_volume 246.84502
_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
Ac1 Ac 0.41851 0.58149 0.75000 1.00000
Ac2 Ac 0.58149 0.41851 0.25000 1.00000
Th1 Th 0.84360 0.15640 0.75000 1.00000
Th2 Th 0.15640 0.84360 0.25000 1.00000
H1 H 0.44381 0.92773 0.88480 1.00000
H2 H 0.07227 0.55619 0.61520 1.00000
H3 H 0.55619 0.07227 0.11520 1.00000
H4 H 0.92773 0.44381 0.38480 1.00000
H5 H 0.19243 0.14903 0.47509 1.00000
H6 H 0.85097 0.80757 0.02491 1.00000
H7 H 0.80757 0.85097 0.52491 1.00000
H8 H 0.14903 0.19243 0.97509 1.00000
H9 H 0.56573 0.28141 0.63277 1.00000
H10 H 0.71859 0.43427 0.86723 1.00000
H11 H 0.43427 0.71859 0.36723 1.00000
H12 H 0.28141 0.56573 0.13277 1.00000
Pd1 Pd 0.05291 0.31017 0.18789 1.00000
Pd2 Pd 0.68983 0.94709 0.31211 1.00000
Pd3 Pd 0.94709 0.68983 0.81211 1.00000
Pd4 Pd 0.31017 0.05291 0.68789 1.00000
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