MgZr3BeNi4
Alexandria ALEXAlex-ID: agm085771292 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D4_140_spg8
Zr3BeNi5 Mg(ZrNi)2 ZrBe3Ni2 BeNi
2025-02-23 00:48:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085771292).
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 agm085771292
data_agm085771292
_cell_length_a 4.51477
_cell_length_b 4.83526
_cell_length_c 6.82315
_cell_angle_alpha 104.37508
_cell_angle_beta 100.03505
_cell_angle_gamma 90.04540
_cell_volume 141.92745
_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 0.07316 0.94725 0.01473 1.00000
Zr1 Zr 0.61231 0.49009 0.07585 1.00000
Zr2 Zr 0.72425 0.55679 0.55696 1.00000
Zr3 Zr 0.21359 0.98121 0.47928 1.00000
Be1 Be 0.52225 0.92333 0.87086 1.00000
Ni1 Ni 0.64554 0.05818 0.25283 1.00000
Ni2 Ni 0.26695 0.49374 0.73694 1.00000
Ni3 Ni 0.77292 0.13101 0.70041 1.00000
Ni4 Ni 0.16902 0.41839 0.31213 1.00000
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