NaBeAsPd
Alexandria ALEXAlex-ID: agm005216396 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_1525_spg129
NaAs BePd
2022-07-10 09:22:30.928389
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005216396).
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 agm005216396
data_agm005216396
_cell_length_a 3.63692
_cell_length_b 3.63692
_cell_length_c 11.48831
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 151.95793
_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
Na1 Na 0.75000 0.75000 0.27639 1.00000
Na2 Na 0.25000 0.25000 0.72361 1.00000
Be1 Be 0.75000 0.25000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.00000 1.00000
As1 As 0.75000 0.75000 0.87427 1.00000
As2 As 0.25000 0.25000 0.12573 1.00000
Pd1 Pd 0.25000 0.75000 0.50000 1.00000
Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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