V5(CoH6)2
Alexandria ALEXAlex-ID: agm003370187 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_37_spg12
VCo4H5 VH2 H2
2022-02-06 21:43:26.573488
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370187).
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 agm003370187
data_agm003370187
_cell_length_a 4.90854
_cell_length_b 5.36708
_cell_length_c 5.49456
_cell_angle_alpha 102.23090
_cell_angle_beta 90.00000
_cell_angle_gamma 117.21186
_cell_volume 125.02478
_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
V1 V 0.30626 0.61251 0.63305 1.00000
V2 V 0.28917 0.57833 0.16902 1.00000
V3 V 0.00000 0.00000 0.50000 1.00000
V4 V 0.71083 0.42167 0.83098 1.00000
V5 V 0.69374 0.38749 0.36695 1.00000
Co1 Co 0.75128 1.00000 1.00000 1.00000
Co2 Co 0.24872 0.00000 0.00000 1.00000
H1 H 0.94478 0.88956 0.15019 1.00000
H2 H 0.11050 0.64387 0.90667 1.00000
H3 H 0.53337 0.64387 0.90667 1.00000
H4 H 0.09046 0.69228 0.41896 1.00000
H5 H 0.60182 0.69228 0.41896 1.00000
H6 H 0.50588 0.01176 0.78797 1.00000
H7 H 0.49412 0.98824 0.21203 1.00000
H8 H 0.90954 0.30772 0.58104 1.00000
H9 H 0.39818 0.30772 0.58104 1.00000
H10 H 0.88950 0.35613 0.09333 1.00000
H11 H 0.46663 0.35613 0.09333 1.00000
H12 H 0.05522 0.11044 0.84981 1.00000
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