Zr(V2H)4
Alexandria ALEXAlex-ID: agm097422437 · 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
AB4C8_351_spg2
V2H V ZrH2
2025-06-16 00:32:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097422437).
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 agm097422437
data_agm097422437
_cell_length_a 2.77447
_cell_length_b 7.51952
_cell_length_c 7.79193
_cell_angle_alpha 59.82965
_cell_angle_beta 89.58248
_cell_angle_gamma 88.80946
_cell_volume 140.50832
_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 0.85417 0.87879 0.14240 1.00000
V1 V 0.19542 0.23323 0.13336 1.00000
V2 V 0.51468 0.52759 0.13872 1.00000
V3 V 0.20632 0.54000 0.49280 1.00000
V4 V 0.51840 0.24243 0.78359 1.00000
V5 V 0.50370 0.90271 0.45756 1.00000
V6 V 0.85578 0.22011 0.46160 1.00000
V7 V 0.83959 0.54358 0.79712 1.00000
V8 V 0.21245 0.89950 0.77970 1.00000
H1 H 0.03029 0.07206 0.85860 1.00000
H2 H 0.31464 0.61953 0.89345 1.00000
H3 H 0.71946 0.50309 0.36529 1.00000
H4 H 0.73511 0.81737 0.69581 1.00000
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