Mg3Mn3Sn
Alexandria ALEXAlex-ID: agm012867390 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_34_spg12
Mg Mn Mg2Sn
2024-07-10 10:06:40.206879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012867390).
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 agm012867390
data_agm012867390
_cell_length_a 5.73177
_cell_length_b 5.73177
_cell_length_c 16.37087
_cell_angle_alpha 74.89082
_cell_angle_beta 74.89082
_cell_angle_gamma 30.16048
_cell_volume 260.18898
_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 0.53032 0.53032 0.36428 1.00000
Mg2 Mg 0.46968 0.46968 0.63572 1.00000
Mg3 Mg 0.75293 0.75293 0.79342 1.00000
Mg4 Mg 0.24707 0.24707 0.20658 1.00000
Mg5 Mg 0.63549 0.63549 0.06902 1.00000
Mg6 Mg 0.36451 0.36451 0.93098 1.00000
Mn1 Mn 0.13026 0.13026 0.48813 1.00000
Mn2 Mn 0.86974 0.86974 0.51187 1.00000
Mn3 Mn 0.90904 0.90904 0.07187 1.00000
Mn4 Mn 0.09096 0.09096 0.92813 1.00000
Mn5 Mn 0.01880 0.01880 0.78619 1.00000
Mn6 Mn 0.98120 0.98120 0.21381 1.00000
Sn1 Sn 0.20499 0.20499 0.63742 1.00000
Sn2 Sn 0.79501 0.79501 0.36258 1.00000
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