TaNb5H6
Alexandria ALEXAlex-ID: agm006136115 · 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
AB5C6_8_spg12
NbH Ta2H NbH2
2023-07-11 09:34:28.685409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136115).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006136115
data_agm006136115
_cell_length_a 5.30202
_cell_length_b 4.95650
_cell_length_c 5.37710
_cell_angle_alpha 62.55555
_cell_angle_beta 83.69850
_cell_angle_gamma 76.22277
_cell_volume 121.79636
_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 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.16643 0.66714 1.00000
Nb2 Nb 1.00000 0.66681 0.66639 1.00000
Nb3 Nb 0.00000 0.33319 0.33361 1.00000
Nb4 Nb 0.50000 0.50000 0.00000 1.00000
Nb5 Nb 0.50000 0.83357 0.33286 1.00000
H1 H 0.75365 0.74727 1.00000 1.00000
H2 H 0.74964 0.08364 0.33413 1.00000
H3 H 0.25037 0.58224 0.33413 1.00000
H4 H 0.25036 0.91636 0.66587 1.00000
H5 H 0.74963 0.41776 0.66587 1.00000
H6 H 0.24635 0.25273 0.00000 1.00000
获取直接链接