VCr2H7
Alexandria ALEXAlex-ID: agm006207697 · 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
AB2C7_875_spg8
VCrH4 CrH H2
2024-02-01 14:26:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006207697).
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 agm006207697
data_agm006207697
_cell_length_a 4.36916
_cell_length_b 4.23196
_cell_length_c 4.94790
_cell_angle_alpha 114.75222
_cell_angle_beta 67.06998
_cell_angle_gamma 118.98725
_cell_volume 70.63851
_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
H1 H 0.18922 0.72541 0.35485 1.00000
H2 H 0.78248 0.01471 0.78983 1.00000
H3 H 0.33772 0.54399 0.80155 1.00000
H4 H 0.03747 0.07394 0.10142 1.00000
H5 H 0.63295 0.70992 0.36841 1.00000
H6 H 0.59538 0.21435 0.36695 1.00000
H7 H 0.78927 0.50171 0.79340 1.00000
Cr1 Cr 0.36568 0.01394 0.72810 1.00000
Cr2 Cr 0.58724 0.80386 0.08943 1.00000
V1 V 0.91499 0.45557 0.07421 1.00000
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