Ba3(NiAs)4
Alexandria ALEXAlex-ID: agm009889015 · 空间群: I-43m (#217)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_2_spg217
Ba(NiAs)2 BaNiAs
2024-05-10 05:57:01.158158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009889015).
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
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# CIF generated by HEAS from Alexandria entry agm009889015
data_agm009889015
_cell_length_a 6.76024
_cell_length_b 6.76024
_cell_length_c 6.76024
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 237.82893
_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
Ba1 Ba 0.00000 0.50000 0.50000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ba3 Ba 0.50000 0.00000 0.50000 1.00000
Ni1 Ni 0.00000 0.00000 0.27311 1.00000
Ni2 Ni 0.27311 0.00000 0.00000 1.00000
Ni3 Ni 0.00000 0.27311 0.00000 1.00000
Ni4 Ni 0.72689 0.72689 0.72689 1.00000
As1 As 0.00000 0.00000 0.64342 1.00000
As2 As 0.00000 0.64342 0.00000 1.00000
As3 As 0.64342 0.00000 0.00000 1.00000
As4 As 0.35658 0.35658 0.35658 1.00000
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