Sr(NbSe2)2
Alexandria ALEXAlex-ID: agm044383166 · 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_22_spg12
Nb7Se12 Nb3Se4 SrSe
2025-06-27 15:15:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044383166).
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 agm044383166
data_agm044383166
_cell_length_a 7.99437
_cell_length_b 7.99437
_cell_length_c 6.29272
_cell_angle_alpha 72.12438
_cell_angle_beta 107.87562
_cell_angle_gamma 153.48514
_cell_volume 170.37817
_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
Sr1 Sr 0.00000 0.00000 0.50000 1.00000
Nb1 Nb 0.74539 0.25461 0.18396 1.00000
Nb2 Nb 0.25461 0.74539 0.81604 1.00000
Se1 Se 0.87600 0.12400 0.00131 1.00000
Se2 Se 0.12400 0.87600 0.99869 1.00000
Se3 Se 0.65999 0.34001 0.51259 1.00000
Se4 Se 0.34001 0.65999 0.48741 1.00000
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