Pa2CuSnN5
Alexandria ALEXAlex-ID: agm005155268 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
Pa7N12 N2 Cu SnN
2023-01-16 18:13:11.046298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155268).
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 agm005155268
data_agm005155268
_cell_length_a 3.38698
_cell_length_b 6.91546
_cell_length_c 10.20066
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.17502
_cell_volume 231.65069
_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
Pa1 Pa 0.87031 0.74062 0.78207 1.00000
Pa2 Pa 0.10915 0.21829 0.67636 1.00000
Pa3 Pa 0.12969 0.25938 0.28207 1.00000
Pa4 Pa 0.89085 0.78171 0.17636 1.00000
Cu1 Cu 0.49624 0.99249 0.97424 1.00000
Cu2 Cu 0.50376 0.00751 0.47424 1.00000
Sn1 Sn 0.80806 0.61612 0.49002 1.00000
Sn2 Sn 0.19194 0.38388 0.99002 1.00000
N1 N 0.35047 0.70095 0.02998 1.00000
N2 N 0.69787 0.39573 0.85160 1.00000
N3 N 0.49199 0.98397 0.78092 1.00000
N4 N 0.29482 0.58964 0.66899 1.00000
N5 N 0.95860 0.91720 0.56979 1.00000
N6 N 0.64953 0.29905 0.52998 1.00000
N7 N 0.30213 0.60427 0.35160 1.00000
N8 N 0.50801 0.01603 0.28092 1.00000
N9 N 0.70518 0.41036 0.16899 1.00000
N10 N 0.04140 0.08280 0.06979 1.00000
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