RbNb4I7
Alexandria ALEXAlex-ID: agm006052136 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_419_spg59
Nb3I7 Nb RbI
2023-08-19 02:03:45.314256
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006052136).
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 agm006052136
data_agm006052136
_cell_length_a 4.60400
_cell_length_b 9.95363
_cell_length_c 20.91681
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 958.54370
_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
Rb1 Rb 0.51291 0.82192 0.50000 1.00000
Rb2 Rb 0.01291 0.17808 0.00000 1.00000
Nb1 Nb 0.51289 0.61442 0.19814 1.00000
Nb2 Nb 0.01290 0.64507 0.72924 1.00000
Nb3 Nb 0.51290 0.35493 0.77076 1.00000
Nb4 Nb 0.01289 0.38558 0.30186 1.00000
Nb5 Nb 0.01289 0.38558 0.69814 1.00000
Nb6 Nb 0.51289 0.61442 0.80186 1.00000
Nb7 Nb 0.01290 0.64507 0.27076 1.00000
Nb8 Nb 0.51290 0.35493 0.22924 1.00000
I1 I 0.01289 0.75199 0.85802 1.00000
I2 I 0.51289 0.24801 0.64198 1.00000
I3 I 0.51292 0.42511 0.09794 1.00000
I4 I 0.01292 0.57489 0.40206 1.00000
I5 I 0.01292 0.57489 0.59794 1.00000
I6 I 0.51292 0.42511 0.90206 1.00000
I7 I 0.51291 0.82716 0.29145 1.00000
I8 I 0.01291 0.17284 0.20855 1.00000
I9 I 0.01291 0.17284 0.79145 1.00000
I10 I 0.51291 0.82716 0.70855 1.00000
I11 I 0.51290 0.92443 0.00000 1.00000
I12 I 0.01290 0.07557 0.50000 1.00000
I13 I 0.01289 0.75199 0.14198 1.00000
I14 I 0.51289 0.24801 0.35802 1.00000
