Zr5(VH6)2
Alexandria ALEXAlex-ID: agm003370195 · 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_83_spg12
VH ZrH2
2022-02-06 21:32:58.425659
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370195).
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 agm003370195
data_agm003370195
_cell_length_a 5.46394
_cell_length_b 5.78380
_cell_length_c 6.57126
_cell_angle_alpha 101.72999
_cell_angle_beta 90.00000
_cell_angle_gamma 118.18682
_cell_volume 178.10483
_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
Zr1 Zr 0.33752 0.67504 0.64107 1.00000
Zr2 Zr 0.29164 0.58328 0.16922 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Zr4 Zr 0.70836 0.41672 0.83078 1.00000
Zr5 Zr 0.66248 0.32496 0.35893 1.00000
V1 V 0.77323 1.00000 1.00000 1.00000
V2 V 0.22677 0.00000 0.00000 1.00000
H1 H 0.95104 0.90208 0.16202 1.00000
H2 H 0.12284 0.65023 0.90727 1.00000
H3 H 0.52739 0.65023 0.90727 1.00000
H4 H 0.07275 0.66842 0.40758 1.00000
H5 H 0.59568 0.66842 0.40758 1.00000
H6 H 0.51585 0.03171 0.83859 1.00000
H7 H 0.48415 0.96829 0.16141 1.00000
H8 H 0.92725 0.33158 0.59242 1.00000
H9 H 0.40432 0.33158 0.59242 1.00000
H10 H 0.87716 0.34977 0.09273 1.00000
H11 H 0.47261 0.34977 0.09273 1.00000
H12 H 0.04896 0.09792 0.83798 1.00000
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