Nd6Ge3S2I
Alexandria ALEXAlex-ID: agm004595075 · 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
AB2C3D6_28_spg12
Nd3GeS2 Nd2GeI2 Nd4Ge3
2022-06-29 21:48:40.666513
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004595075).
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 agm004595075
data_agm004595075
_cell_length_a 4.28426
_cell_length_b 8.59765
_cell_length_c 9.54736
_cell_angle_alpha 102.47956
_cell_angle_beta 102.96576
_cell_angle_gamma 90.00000
_cell_volume 334.17489
_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 0.32289 0.91142 0.64577 1.00000
Nd2 Nd 0.66707 0.58561 0.33415 1.00000
Nd3 Nd 0.67711 0.08858 0.35423 1.00000
Nd4 Nd 0.00254 0.27575 0.00508 1.00000
Nd5 Nd 0.99746 0.72425 0.99492 1.00000
Nd6 Nd 0.33293 0.41439 0.66585 1.00000
Ge1 Ge 0.50000 0.50000 0.00000 1.00000
Ge2 Ge 0.83751 0.16742 0.67502 1.00000
Ge3 Ge 0.16249 0.83258 0.32498 1.00000
S1 S 0.83134 0.66464 0.66268 1.00000
S2 S 0.16866 0.33536 0.33732 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
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