Zr8S2N
Alexandria ALEXAlex-ID: agm005912876 · 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
AB2C8_729_spg12
Zr2S Zr9S2 Zr2N
2023-09-28 01:44:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005912876).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005912876
data_agm005912876
_cell_length_a 3.34045
_cell_length_b 8.43820
_cell_length_c 7.71239
_cell_angle_alpha 99.14812
_cell_angle_beta 102.50729
_cell_angle_gamma 90.00000
_cell_volume 209.39960
_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
Zr1 Zr 0.59254 0.54895 0.18509 1.00000
Zr2 Zr 0.34635 0.98599 0.69269 1.00000
Zr3 Zr 0.21176 0.32659 0.42353 1.00000
Zr4 Zr 0.98838 0.81199 0.97676 1.00000
Zr5 Zr 0.78824 0.67341 0.57647 1.00000
Zr6 Zr 0.65365 0.01401 0.30731 1.00000
Zr7 Zr 0.40746 0.45105 0.81491 1.00000
Zr8 Zr 0.01162 0.18801 0.02324 1.00000
S1 S 0.17314 0.78034 0.34629 1.00000
S2 S 0.82686 0.21966 0.65371 1.00000
N1 N 0.50000 0.00000 0.00000 1.00000
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