Hf(NbS2)2
Alexandria ALEXAlex-ID: agm014337543 · 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
AB2C4_1034_spg12
Hf2S3 Nb3S4 HfS
2025-05-28 00:48:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014337543).
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 agm014337543
data_agm014337543
_cell_length_a 7.01861
_cell_length_b 7.01861
_cell_length_c 6.14964
_cell_angle_alpha 66.78526
_cell_angle_beta 113.21474
_cell_angle_gamma 151.88234
_cell_volume 130.45057
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.74110 0.25890 0.67662 1.00000
Nb2 Nb 0.25890 0.74110 0.32338 1.00000
S1 S 0.89236 0.10764 0.55086 1.00000
S2 S 0.10764 0.89236 0.44914 1.00000
S3 S 0.63817 0.36183 0.97687 1.00000
S4 S 0.36183 0.63817 0.02313 1.00000
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