Mg6Sn2N
Alexandria ALEXAlex-ID: agm005809683 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2_spg225
Mg3N2 Mg Mg2Sn
2023-07-12 21:39:44.508053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809683).
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 agm005809683
data_agm005809683
_cell_length_a 6.28280
_cell_length_b 6.28280
_cell_length_c 6.28391
_cell_angle_alpha 59.99626
_cell_angle_beta 59.99626
_cell_angle_gamma 60.00654
_cell_volume 175.39536
_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 0.25621 0.25621 0.74333 1.00000
Mg2 Mg 0.25645 0.74387 0.25612 1.00000
Mg3 Mg 0.74355 0.25613 0.74388 1.00000
Mg4 Mg 0.74387 0.25645 0.25612 1.00000
Mg5 Mg 0.25613 0.74355 0.74388 1.00000
Mg6 Mg 0.74379 0.74379 0.25667 1.00000
Sn1 Sn 0.24999 0.24999 0.24990 1.00000
Sn2 Sn 0.75001 0.75001 0.75010 1.00000
N1 N 0.50000 0.50000 0.50000 1.00000
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