Nd2Zr2S7
Alexandria ALEXAlex-ID: agm003320587 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_82_spg44
ZrS2 Nd2ZrS5
2022-01-22 13:56:51.259667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003320587).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003320587
data_agm003320587
_cell_length_a 3.88031
_cell_length_b 8.38382
_cell_length_c 8.38382
_cell_angle_alpha 61.48525
_cell_angle_beta 76.61952
_cell_angle_gamma 76.61952
_cell_volume 230.80484
_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
Nd1 Nd 0.72827 0.85347 0.68999 1.00000
Nd2 Nd 0.27173 0.31001 0.14653 1.00000
Zr1 Zr 0.00000 0.78474 0.21526 1.00000
Zr2 Zr 0.50000 0.34904 0.65096 1.00000
S1 S 0.82155 0.05228 0.30462 1.00000
S2 S 0.87552 0.41968 0.82927 1.00000
S3 S 0.50000 0.00480 0.99520 1.00000
S4 S 0.60244 0.50444 0.29068 1.00000
S5 S 0.39756 0.70932 0.49556 1.00000
S6 S 0.17845 0.69538 0.94772 1.00000
S7 S 0.12448 0.17073 0.58032 1.00000
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