Nb4H8O
Alexandria ALEXAlex-ID: agm098409641 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_782_spg1
Nb12O29 H2O NbH2
2025-04-28 18:37:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098409641).
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 agm098409641
data_agm098409641
_cell_length_a 3.17400
_cell_length_b 5.96702
_cell_length_c 5.76774
_cell_angle_alpha 108.37256
_cell_angle_beta 89.56014
_cell_angle_gamma 90.12664
_cell_volume 103.66588
_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 0.73678 0.06421 0.98032 1.00000
Nb2 Nb 0.21237 0.51105 0.97566 1.00000
Nb3 Nb 0.71812 0.54521 0.49076 1.00000
Nb4 Nb 0.20625 0.05576 0.52011 1.00000
H1 H 0.84938 0.25643 0.78775 1.00000
H2 H 0.71986 0.62793 0.84016 1.00000
H3 H 0.22019 0.68585 0.40305 1.00000
H4 H 0.71645 0.19022 0.38264 1.00000
H5 H 0.70923 0.89723 0.61634 1.00000
H6 H 0.22896 0.41013 0.60881 1.00000
H7 H 0.23905 0.26352 0.10004 1.00000
H8 H 0.71821 0.60016 0.18062 1.00000
O1 O 0.22515 0.89231 0.11372 1.00000
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