Ta2V3HgN6
Alexandria ALEXAlex-ID: agm046442483 · 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
AB2C3D6_1_spg12
Ta5N6 Ta3N5 VN Hg
2024-08-14 22:40:21.407308
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046442483).
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 agm046442483
data_agm046442483
_cell_length_a 5.38671
_cell_length_b 5.38671
_cell_length_c 5.30666
_cell_angle_alpha 80.13701
_cell_angle_beta 80.13701
_cell_angle_gamma 119.51143
_cell_volume 126.01666
_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 0.67219 0.32781 0.50000 1.00000
Ta2 Ta 0.32781 0.67219 0.50000 1.00000
V1 V 0.85161 0.14839 0.00000 1.00000
V2 V 0.14839 0.85161 0.00000 1.00000
V3 V 0.50000 0.50000 0.00000 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
N1 N 0.54565 0.90661 0.77584 1.00000
N2 N 0.72587 0.72587 0.24687 1.00000
N3 N 0.45435 0.09339 0.22416 1.00000
N4 N 0.90661 0.54565 0.77584 1.00000
N5 N 0.27413 0.27413 0.75313 1.00000
N6 N 0.09339 0.45435 0.22416 1.00000
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