TaV(H3Ru)2
Alexandria ALEXAlex-ID: agm007724693 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_418_spg15
Ta2VH8 TaHRu3 VH2 H2
2025-05-27 05:22:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724693).
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 agm007724693
data_agm007724693
_cell_length_a 4.92286
_cell_length_b 5.64356
_cell_length_c 5.64290
_cell_angle_alpha 91.54469
_cell_angle_beta 98.39741
_cell_angle_gamma 98.40547
_cell_volume 153.23975
_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
Ta1 Ta 0.74995 0.18829 0.81172 1.00000
Ta2 Ta 0.25005 0.81171 0.18828 1.00000
V1 V 0.75007 0.58641 0.41353 1.00000
V2 V 0.24993 0.41359 0.58647 1.00000
H1 H 0.90751 0.58522 0.11921 1.00000
H2 H 0.59273 0.88033 0.41457 1.00000
H3 H 0.09249 0.41478 0.88079 1.00000
H4 H 0.40727 0.11967 0.58543 1.00000
H5 H 0.80262 0.84394 0.68308 1.00000
H6 H 0.69725 0.31680 0.15635 1.00000
H7 H 0.19738 0.15606 0.31692 1.00000
H8 H 0.30274 0.68320 0.84365 1.00000
H9 H 0.62099 0.47985 0.68652 1.00000
H10 H 0.87884 0.31335 0.52005 1.00000
H11 H 0.37901 0.52015 0.31348 1.00000
H12 H 0.12116 0.68665 0.47995 1.00000
Ru1 Ru 0.17157 0.92838 0.70787 1.00000
Ru2 Ru 0.32835 0.29221 0.07168 1.00000
Ru3 Ru 0.82843 0.07162 0.29213 1.00000
Ru4 Ru 0.67165 0.70779 0.92832 1.00000
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