NbPtSeI
Alexandria ALEXAlex-ID: agm002019164 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_361_spg156
Nb2Pt3Se8 Nb3SeI7 NbSe2 NbPt3
2021-11-13 06:30:07.051457
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002019164).
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 agm002019164
data_agm002019164
_cell_length_a 9.56237
_cell_length_b 3.57739
_cell_length_c 6.17781
_cell_angle_alpha 90.00000
_cell_angle_beta 90.59079
_cell_angle_gamma 90.00000
_cell_volume 211.32143
_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 0.41237 0.00000 0.00847 1.00000
Nb2 Nb 0.41237 0.50000 0.50847 1.00000
Pt1 Pt 0.24691 0.00000 0.33929 1.00000
Pt2 Pt 0.24691 0.50000 0.83929 1.00000
Se1 Se 0.59025 0.00000 0.67749 1.00000
Se2 Se 0.59025 0.50000 0.17749 1.00000
I1 I 0.96920 0.00000 0.33367 1.00000
I2 I 0.96920 0.50000 0.83367 1.00000
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