Pm6Sn3N
Alexandria ALEXAlex-ID: agm003574992 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_289_spg14
Pm5Sn3N Pm3SnN Pm5Sn3
2022-03-30 12:09:16.143844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003574992).
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 agm003574992
data_agm003574992
_cell_length_a 6.52147
_cell_length_b 8.35744
_cell_length_c 10.54247
_cell_angle_alpha 90.00000
_cell_angle_beta 86.66347
_cell_angle_gamma 90.00000
_cell_volume 573.61983
_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
Pm1 Pm 0.67020 0.14697 0.95285 1.00000
Pm2 Pm 0.61938 0.22459 0.55399 1.00000
Pm3 Pm 0.63339 0.45060 0.27180 1.00000
Pm4 Pm 0.36661 0.54940 0.72820 1.00000
Pm5 Pm 0.38062 0.77541 0.44601 1.00000
Pm6 Pm 0.32980 0.85303 0.04715 1.00000
Pm7 Pm 0.17020 0.35303 0.45285 1.00000
Pm8 Pm 0.11938 0.27541 0.05399 1.00000
Pm9 Pm 0.13339 0.04940 0.77180 1.00000
Pm10 Pm 0.86661 0.95060 0.22820 1.00000
Pm11 Pm 0.88062 0.72459 0.94601 1.00000
Pm12 Pm 0.82980 0.64697 0.54715 1.00000
Sn1 Sn 0.58950 0.89593 0.73729 1.00000
Sn2 Sn 0.50000 0.50000 0.00000 1.00000
Sn3 Sn 0.41050 0.10407 0.26271 1.00000
Sn4 Sn 0.08950 0.60407 0.23729 1.00000
Sn5 Sn 0.00000 0.00000 0.50000 1.00000
Sn6 Sn 0.91050 0.39593 0.76271 1.00000
N1 N 0.50000 0.50000 0.50000 1.00000
N2 N 0.00000 0.00000 0.00000 1.00000
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