Mg2Ni3B
Alexandria ALEXAlex-ID: agm005693693 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_8_spg166
Mg3Ni7B2 Mg2Ni MgNi3B2
2023-08-07 05:13:59.831982
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693693).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005693693
data_agm005693693
_cell_length_a 4.44018
_cell_length_b 4.44018
_cell_length_c 4.44018
_cell_angle_alpha 66.84046
_cell_angle_beta 66.84046
_cell_angle_gamma 66.84045
_cell_volume 70.98937
_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
Mg1 Mg 0.37367 0.37367 0.37367 1.00000
Mg2 Mg 0.62633 0.62633 0.62633 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Ni3 Ni 0.00000 0.50000 0.00000 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
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