Nb2FeS4
Alexandria ALEXAlex-ID: agm005235583 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2731_spg62
Nb3FeS6 Fe
2023-05-12 11:44:47.881953
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235583).
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 agm005235583
data_agm005235583
_cell_length_a 3.31815
_cell_length_b 13.92135
_cell_length_c 12.71840
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 587.50375
_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
Nb1 Nb 0.25000 0.55494 0.07035 1.00000
Nb2 Nb 0.25000 0.05494 0.42965 1.00000
Nb3 Nb 0.75000 0.44506 0.92965 1.00000
Nb4 Nb 0.75000 0.94506 0.57035 1.00000
Nb5 Nb 0.25000 0.51000 0.60065 1.00000
Nb6 Nb 0.25000 0.01000 0.89935 1.00000
Nb7 Nb 0.75000 0.49000 0.39935 1.00000
Nb8 Nb 0.75000 0.99000 0.10065 1.00000
Fe1 Fe 0.25000 0.58095 0.81659 1.00000
Fe2 Fe 0.25000 0.08095 0.68341 1.00000
Fe3 Fe 0.75000 0.41905 0.18341 1.00000
Fe4 Fe 0.75000 0.91905 0.31659 1.00000
S1 S 0.25000 0.87136 0.44402 1.00000
S2 S 0.25000 0.37136 0.05598 1.00000
S3 S 0.75000 0.12864 0.55598 1.00000
S4 S 0.75000 0.62864 0.94402 1.00000
S5 S 0.25000 0.87488 0.18602 1.00000
S6 S 0.25000 0.37488 0.31398 1.00000
S7 S 0.75000 0.12512 0.81398 1.00000
S8 S 0.75000 0.62512 0.68602 1.00000
S9 S 0.25000 0.61423 0.44545 1.00000
S10 S 0.25000 0.11423 0.05455 1.00000
S11 S 0.75000 0.38577 0.55455 1.00000
S12 S 0.75000 0.88577 0.94545 1.00000
S13 S 0.25000 0.41679 0.78703 1.00000
S14 S 0.25000 0.91679 0.71297 1.00000
S15 S 0.75000 0.58321 0.21297 1.00000
S16 S 0.75000 0.08321 0.28703 1.00000
