Nb4HgBr7
Alexandria ALEXAlex-ID: agm006046569 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_218_spg11
Nb3Br7 Nb Hg
2023-08-13 08:51:40.722434
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006046569).
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 agm006046569
data_agm006046569
_cell_length_a 8.75863
_cell_length_b 4.97497
_cell_length_c 18.58669
_cell_angle_alpha 89.99908
_cell_angle_beta 89.99965
_cell_angle_gamma 89.84108
_cell_volume 809.89230
_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
Nb1 Nb 0.34705 0.78522 0.84644 1.00000
Nb2 Nb 0.13322 0.81514 0.24894 1.00000
Nb3 Nb 0.39263 0.18490 0.25107 1.00000
Nb4 Nb 0.17874 0.21480 0.65355 1.00000
Nb5 Nb 0.17876 0.21479 0.34645 1.00000
Nb6 Nb 0.34707 0.78524 0.15357 1.00000
Nb7 Nb 0.13321 0.81511 0.75105 1.00000
Nb8 Nb 0.39260 0.18486 0.74892 1.00000
Hg1 Hg 0.72307 0.71391 0.49999 1.00000
Hg2 Hg 0.80263 0.28605 0.99999 1.00000
Br1 Br 0.05752 0.79241 0.11209 1.00000
Br2 Br 0.46829 0.20758 0.38794 1.00000
Br3 Br 0.38776 0.28060 0.88823 1.00000
Br4 Br 0.13807 0.71941 0.61176 1.00000
Br5 Br 0.13807 0.71939 0.38825 1.00000
Br6 Br 0.38780 0.28061 0.11178 1.00000
Br7 Br 0.59952 0.76238 0.76913 1.00000
Br8 Br 0.92628 0.23760 0.73086 1.00000
Br9 Br 0.92631 0.23763 0.26915 1.00000
Br10 Br 0.59953 0.76240 0.23087 1.00000
Br11 Br 0.44172 0.77550 1.00000 1.00000
Br12 Br 0.08403 0.22451 0.50000 1.00000
Br13 Br 0.05750 0.79238 0.88791 1.00000
Br14 Br 0.46829 0.20758 0.61206 1.00000
