V3Cu2H9
Alexandria ALEXAlex-ID: agm006192562 · 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_701_spg1
CuH4 VH2 Cu
2024-02-02 14:14:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192562).
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 agm006192562
data_agm006192562
_cell_length_a 4.95858
_cell_length_b 4.92918
_cell_length_c 5.30894
_cell_angle_alpha 61.37949
_cell_angle_beta 117.78414
_cell_angle_gamma 118.99889
_cell_volume 94.88752
_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
Cu1 Cu 0.44374 0.93871 0.52026 1.00000
Cu2 Cu 0.94662 0.44513 0.48175 1.00000
V1 V 0.35820 0.57713 0.17657 1.00000
V2 V 0.95430 0.95667 0.99923 1.00000
V3 V 0.61072 0.36516 0.83371 1.00000
H1 H 0.71051 0.63191 0.49328 1.00000
H2 H 0.68415 0.97827 0.10490 1.00000
H3 H 0.36276 0.99957 0.09019 1.00000
H4 H 0.99252 0.68919 0.89815 1.00000
H5 H 0.84651 0.02852 0.61364 1.00000
H6 H 0.16212 0.11236 0.30821 1.00000
H7 H 0.25592 0.34985 0.52029 1.00000
H8 H 0.01618 0.38011 0.87023 1.00000
H9 H 0.65576 0.54744 0.08959 1.00000
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