Mo(HO2)2
Alexandria ALEXAlex-ID: agm005288889 · 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
AB2C4_5862_spg1
MoO3 H2O
2024-10-19 06:38:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288889).
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
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# CIF generated by HEAS from Alexandria entry agm005288889
data_agm005288889
_cell_length_a 3.75152
_cell_length_b 6.40705
_cell_length_c 8.26996
_cell_angle_alpha 107.59845
_cell_angle_beta 102.12207
_cell_angle_gamma 113.61661
_cell_volume 160.64481
_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
Mo1 Mo 0.52986 0.02314 0.34364 1.00000
Mo2 Mo 0.67442 0.02977 0.73739 1.00000
H1 H 0.84232 0.28605 0.09859 1.00000
H2 H 0.25834 0.28465 0.09218 1.00000
H3 H 0.79260 0.45967 0.34102 1.00000
H4 H 0.33295 0.59457 0.72901 1.00000
O1 O 0.20867 0.78442 0.46557 1.00000
O2 O 0.81465 0.26116 0.58509 1.00000
O3 O 0.28820 0.12040 0.78506 1.00000
O4 O 0.92367 0.96276 0.25898 1.00000
O5 O 0.02445 0.30210 0.02302 1.00000
O6 O 0.59245 0.77668 0.47794 1.00000
O7 O 0.62232 0.28457 0.24386 1.00000
O8 O 0.56661 0.76554 0.81676 1.00000
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