Ni3H9O2
Alexandria ALEXAlex-ID: agm006190941 · 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
A2B3C9_1053_spg1
H4O NiH H2O
2024-02-07 08:40:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190941).
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 agm006190941
data_agm006190941
_cell_length_a 2.56911
_cell_length_b 3.61445
_cell_length_c 19.13905
_cell_angle_alpha 102.03742
_cell_angle_beta 97.62476
_cell_angle_gamma 134.66653
_cell_volume 113.21637
_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
O1 O 0.59364 0.02428 0.75429 1.00000
O2 O 0.50971 0.07952 0.24107 1.00000
Ni1 Ni 0.27387 0.58782 0.43682 1.00000
Ni2 Ni 0.33468 0.51431 0.92950 1.00000
Ni3 Ni 0.77720 0.47312 0.55894 1.00000
H1 H 0.93874 0.50623 0.26409 1.00000
H2 H 0.76490 0.99129 0.22107 1.00000
H3 H 0.05350 0.02779 0.10031 1.00000
H4 H 0.33617 0.11228 0.77374 1.00000
H5 H 0.86985 0.04432 0.58146 1.00000
H6 H 0.18380 0.01883 0.41470 1.00000
H7 H 0.16402 0.59731 0.73093 1.00000
H8 H 0.33296 0.01283 0.92914 1.00000
H9 H 0.86696 0.01007 0.06396 1.00000
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