GdNiB4
Alexandria ALEXAlex-ID: agm005284652 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_424_spg139
GdNiB4
2023-05-09 10:59:23.642346
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284652).
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 agm005284652
data_agm005284652
_cell_length_a 6.85647
_cell_length_b 6.85647
_cell_length_c 6.85647
_cell_angle_alpha 112.87542
_cell_angle_beta 112.87542
_cell_angle_gamma 102.85842
_cell_volume 245.69122
_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
Gd1 Gd 0.79704 0.79704 0.00000 1.00000
Gd2 Gd 0.20296 0.20296 0.00000 1.00000
Gd3 Gd 0.25000 0.75000 0.50000 1.00000
Gd4 Gd 0.75000 0.25000 0.50000 1.00000
Ni1 Ni 0.50000 0.72865 0.22865 1.00000
Ni2 Ni 0.50000 0.27135 0.77135 1.00000
Ni3 Ni 0.72865 0.50000 0.22865 1.00000
Ni4 Ni 0.27135 0.50000 0.77135 1.00000
B1 B 0.11163 0.72436 0.83599 1.00000
B2 B 0.88837 0.27564 0.16401 1.00000
B3 B 0.88837 0.72436 0.61273 1.00000
B4 B 0.11163 0.27564 0.38727 1.00000
B5 B 0.72436 0.11163 0.83599 1.00000
B6 B 0.27564 0.88837 0.16401 1.00000
B7 B 0.72436 0.88837 0.61273 1.00000
B8 B 0.27564 0.11163 0.38727 1.00000
B9 B 0.11345 0.58179 0.00000 1.00000
B10 B 0.58179 0.11345 0.00000 1.00000
B11 B 0.88655 0.88655 0.46834 1.00000
B12 B 0.41821 0.41821 0.53166 1.00000
B13 B 0.88655 0.41821 0.00000 1.00000
B14 B 0.41821 0.88655 0.00000 1.00000
B15 B 0.58179 0.58179 0.46834 1.00000
B16 B 0.11345 0.11345 0.53166 1.00000
