Nb4Fe3Se16
Alexandria ALEXAlex-ID: agm008190882 · 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
A3B4C16_4_spg12
NbSe3 FeSe2 NbSe2
2024-05-04 01:55:19.619669
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008190882).
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 agm008190882
data_agm008190882
_cell_length_a 10.61117
_cell_length_b 10.61117
_cell_length_c 16.40346
_cell_angle_alpha 67.67892
_cell_angle_beta 67.67892
_cell_angle_gamma 18.50474
_cell_volume 541.06212
_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 0.08080 0.08080 0.14946 1.00000
Nb2 Nb 0.91920 0.91920 0.85054 1.00000
Nb3 Nb 0.21727 0.21727 0.41580 1.00000
Nb4 Nb 0.78273 0.78273 0.58420 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.67191 0.67191 0.30183 1.00000
Fe3 Fe 0.32809 0.32809 0.69817 1.00000
Se1 Se 0.61122 0.61122 0.01494 1.00000
Se2 Se 0.38878 0.38878 0.98506 1.00000
Se3 Se 0.96100 0.96100 0.11492 1.00000
Se4 Se 0.03900 0.03900 0.88508 1.00000
Se5 Se 0.49026 0.49026 0.25379 1.00000
Se6 Se 0.50974 0.50974 0.74621 1.00000
Se7 Se 0.08220 0.08220 0.31502 1.00000
Se8 Se 0.91780 0.91780 0.68498 1.00000
Se9 Se 0.67829 0.67829 0.14876 1.00000
Se10 Se 0.32171 0.32171 0.85124 1.00000
Se11 Se 0.26058 0.26058 0.25006 1.00000
Se12 Se 0.73942 0.73942 0.74994 1.00000
Se13 Se 0.61753 0.61753 0.46010 1.00000
Se14 Se 0.38247 0.38247 0.53990 1.00000
Se15 Se 0.18433 0.18433 0.59562 1.00000
Se16 Se 0.81567 0.81567 0.40438 1.00000
