Th(BPd)2
Alexandria ALEXAlex-ID: agm002199726 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_14_spg70
Th2B10Pd ThPd3
2023-03-24 07:37:08.027122
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199726).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002199726
data_agm002199726
_cell_length_a 5.88496
_cell_length_b 5.88496
_cell_length_c 5.89995
_cell_angle_alpha 107.69625
_cell_angle_beta 107.69629
_cell_angle_gamma 112.98688
_cell_volume 157.02049
_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
B1 B 0.81035 0.18965 0.75000 1.00000
B2 B 0.56035 0.43965 0.25000 1.00000
B3 B 0.43965 0.56035 0.75000 1.00000
B4 B 0.18965 0.81035 0.25000 1.00000
Pd1 Pd 0.76218 0.51219 0.02436 1.00000
Pd2 Pd 0.51219 0.76218 0.52436 1.00000
Pd3 Pd 0.23782 0.48781 0.97565 1.00000
Pd4 Pd 0.48781 0.23782 0.47565 1.00000
Th1 Th 0.12500 0.87500 0.75000 1.00000
Th2 Th 0.87500 0.12500 0.25000 1.00000
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