Nb(H2Se)2
Alexandria ALEXAlex-ID: agm005287182 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_5863_spg9
NbHSe2 H2
2024-10-19 02:12:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287182).
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 agm005287182
data_agm005287182
_cell_length_a 4.44297
_cell_length_b 8.68686
_cell_length_c 6.83021
_cell_angle_alpha 84.06476
_cell_angle_beta 113.85043
_cell_angle_gamma 104.81681
_cell_volume 233.08631
_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 0.26343 0.53346 0.40783 1.00000
Nb2 Nb 0.72997 0.46654 0.90783 1.00000
H1 H 0.30445 0.88353 0.22412 1.00000
H2 H 0.85239 0.41445 0.20262 1.00000
H3 H 0.94870 0.85366 0.88374 1.00000
H4 H 0.97299 0.09568 0.42886 1.00000
H5 H 0.42092 0.11647 0.72412 1.00000
H6 H 0.43793 0.58555 0.70262 1.00000
H7 H 0.87731 0.90432 0.92886 1.00000
H8 H 0.09504 0.14634 0.38374 1.00000
Se1 Se 0.35430 0.58002 0.05014 1.00000
Se2 Se 0.39839 0.82850 0.45079 1.00000
Se3 Se 0.56990 0.17150 0.95079 1.00000
Se4 Se 0.77428 0.41998 0.55014 1.00000
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