NbHO3
Alexandria ALEXAlex-ID: agm005289486 · 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
ABC3_9669_spg1
H2O Nb2O5
2023-05-08 06:49:04.624897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289486).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005289486
data_agm005289486
_cell_length_a 6.85660
_cell_length_b 6.69168
_cell_length_c 6.91008
_cell_angle_alpha 110.39177
_cell_angle_beta 110.87394
_cell_angle_gamma 106.39340
_cell_volume 245.97372
_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 0.83880 0.85295 0.41542 1.00000
Nb2 Nb 0.89680 0.37062 0.95093 1.00000
Nb3 Nb 0.38079 0.81836 0.90417 1.00000
Nb4 Nb 0.42102 0.34726 0.42072 1.00000
H1 H 0.62668 0.09411 0.86834 1.00000
H2 H 0.21092 0.84527 0.20037 1.00000
H3 H 0.21445 0.14502 0.94558 1.00000
H4 H 0.10487 0.63943 0.45845 1.00000
O1 O 0.95055 0.11212 0.71759 1.00000
O2 O 0.10735 0.76775 0.58779 1.00000
O3 O 0.16944 0.63551 0.96156 1.00000
O4 O 0.30041 0.97557 0.37609 1.00000
O5 O 0.69066 0.37184 0.63287 1.00000
O6 O 0.10889 0.38061 0.21271 1.00000
O7 O 0.33357 0.12768 0.06412 1.00000
O8 O 0.66138 0.94649 0.20515 1.00000
O9 O 0.59072 0.62113 0.39279 1.00000
O10 O 0.41287 0.58629 0.69286 1.00000
O11 O 0.15042 0.08646 0.40689 1.00000
O12 O 0.82175 0.59139 0.12089 1.00000
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