Nb2P2HSe2
Alexandria ALEXAlex-ID: agm073033242 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_201_spg12
NbP2 NbHSe2
2024-10-29 02:23:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033242).
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 agm073033242
data_agm073033242
_cell_length_a 7.22839
_cell_length_b 7.22839
_cell_length_c 7.22839
_cell_angle_alpha 152.48394
_cell_angle_beta 139.72974
_cell_angle_gamma 49.46704
_cell_volume 112.33213
_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 0.12571 0.12571 0.00000 1.00000
Nb2 Nb 0.87429 0.87429 0.00000 1.00000
P1 P 0.72130 0.50000 0.22130 1.00000
P2 P 0.27870 0.50000 0.77870 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.71455 0.21455 0.50000 1.00000
Se2 Se 0.28545 0.78545 0.50000 1.00000
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