Nd8Ge3S4
Alexandria ALEXAlex-ID: agm005698445 · 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
A3B4C8_5_spg12
Nd4GeS3 Nd4Ge3 Nd
2023-06-29 19:00:40.972044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698445).
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 agm005698445
data_agm005698445
_cell_length_a 8.29912
_cell_length_b 8.32688
_cell_length_c 8.32688
_cell_angle_alpha 89.95863
_cell_angle_beta 119.97599
_cell_angle_gamma 119.97600
_cell_volume 407.33542
_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 0.49854 0.24744 0.24744 1.00000
Nd2 Nd 0.00000 0.75250 0.24750 1.00000
Nd3 Nd 0.00153 0.24743 0.24743 1.00000
Nd4 Nd 0.50000 0.75118 0.24882 1.00000
Nd5 Nd 0.50000 0.24882 0.75118 1.00000
Nd6 Nd 0.99847 0.75257 0.75257 1.00000
Nd7 Nd 1.00000 0.24750 0.75250 1.00000
Nd8 Nd 0.50146 0.75256 0.75256 1.00000
Ge1 Ge 0.50000 0.50000 0.00000 1.00000
Ge2 Ge 0.50000 0.00000 0.50000 1.00000
Ge3 Ge 0.50000 0.50000 0.50000 1.00000
S1 S 0.50000 0.00000 0.00000 1.00000
S2 S 0.00000 0.50000 0.00000 1.00000
S3 S 0.00000 0.00000 0.00000 1.00000
S4 S 0.00000 0.00000 0.50000 1.00000
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