Zn3Sn3Se9NO4
Alexandria ALEXAlex-ID: agm005286769 · 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
AB3C3D4E9_2_spg1
SnSe2 Sn(SeN)2 ZnSe SnO2 Se
2023-05-08 17:18:17.494578
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286769).
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 agm005286769
data_agm005286769
_cell_length_a 7.82898
_cell_length_b 7.82401
_cell_length_c 10.13145
_cell_angle_alpha 125.30595
_cell_angle_beta 102.77444
_cell_angle_gamma 88.44565
_cell_volume 489.94855
_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
Zn1 Zn 0.43935 0.91546 0.43519 1.00000
Zn2 Zn 0.93018 0.79752 0.00642 1.00000
Zn3 Zn 0.09026 0.18616 0.45517 1.00000
Sn1 Sn 0.63349 0.59740 0.55630 1.00000
Sn2 Sn 0.17099 0.20734 0.06653 1.00000
Sn3 Sn 0.77053 0.65333 0.30746 1.00000
Se1 Se 0.03115 0.79419 0.25412 1.00000
Se2 Se 0.45169 0.20197 0.31142 1.00000
Se3 Se 0.67031 0.52923 0.79845 1.00000
Se4 Se 0.20285 0.77036 0.89688 1.00000
Se5 Se 0.00984 0.68938 0.63148 1.00000
Se6 Se 0.45291 0.90786 0.67265 1.00000
Se7 Se 0.72999 0.22063 0.09530 1.00000
Se8 Se 0.85019 0.21798 0.70313 1.00000
Se9 Se 0.45709 0.63390 0.15341 1.00000
N1 N 0.92814 0.09658 0.08519 1.00000
O1 O 0.34791 0.16225 0.43904 1.00000
O2 O 0.72458 0.03787 0.50325 1.00000
O3 O 0.06251 0.44886 0.47247 1.00000
O4 O 0.04017 0.27577 0.67378 1.00000
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