Ba(NiB)2
Alexandria ALEXAlex-ID: agm005242572 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5793_spg2
Ba(Ni2B)6 Ba BaB6
2024-10-04 00:36:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242572).
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 agm005242572
data_agm005242572
_cell_length_a 3.92256
_cell_length_b 9.09972
_cell_length_c 10.37105
_cell_angle_alpha 58.85439
_cell_angle_beta 91.13482
_cell_angle_gamma 87.23761
_cell_volume 316.02474
_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 0.30364 0.69903 0.32382 1.00000
Ba2 Ba 0.69656 0.30092 0.67621 1.00000
Ba3 Ba 0.26875 0.84823 0.83116 1.00000
Ba4 Ba 0.73151 0.15176 0.16887 1.00000
Ni1 Ni 0.76376 0.90694 0.04029 1.00000
Ni2 Ni 0.23668 0.09301 0.95977 1.00000
Ni3 Ni 0.12374 0.58905 0.70454 1.00000
Ni4 Ni 0.87602 0.41092 0.29544 1.00000
Ni5 Ni 0.63114 0.50406 0.87324 1.00000
Ni6 Ni 0.36865 0.49593 0.12672 1.00000
Ni7 Ni 0.12582 0.12643 0.47477 1.00000
Ni8 Ni 0.87412 0.87360 0.52528 1.00000
B1 B 0.62495 0.10005 0.47604 1.00000
B2 B 0.37500 0.90004 0.52395 1.00000
B3 B 0.13438 0.46517 0.95757 1.00000
B4 B 0.86540 0.53486 0.04236 1.00000
B5 B 0.40976 0.31704 0.35666 1.00000
B6 B 0.58998 0.68301 0.64329 1.00000
B7 B 0.19744 0.34128 0.88635 1.00000
B8 B 0.80270 0.65868 0.11366 1.00000
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