Nb2In5Br12
Alexandria ALEXAlex-ID: agm005652648 · 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
A2B5C12_37_spg12
Nb3In2Br9 In2Br3 Nb3Br8
2023-06-23 02:49:18.034231
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652648).
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 agm005652648
data_agm005652648
_cell_length_a 7.44595
_cell_length_b 10.56295
_cell_length_c 9.83177
_cell_angle_alpha 103.81531
_cell_angle_beta 112.25121
_cell_angle_gamma 90.00000
_cell_volume 691.46558
_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 0.29281 0.00000 1.00000 1.00000
Nb2 Nb 0.70719 1.00000 0.00000 1.00000
In1 In 0.70207 0.36262 0.40413 1.00000
In2 In 0.68922 0.79826 0.37843 1.00000
In3 In 0.00000 0.50000 0.00000 1.00000
In4 In 0.31078 0.20174 0.62157 1.00000
In5 In 0.29793 0.63738 0.59587 1.00000
Br1 Br 0.99855 0.83391 0.99711 1.00000
Br2 Br 0.88294 0.06087 0.28744 1.00000
Br3 Br 0.40450 0.06087 0.28744 1.00000
Br4 Br 0.90419 0.57148 0.30607 1.00000
Br5 Br 0.40188 0.57148 0.30607 1.00000
Br6 Br 0.50153 0.19943 0.00306 1.00000
Br7 Br 0.49847 0.80057 0.99694 1.00000
Br8 Br 0.09581 0.42852 0.69393 1.00000
Br9 Br 0.59812 0.42852 0.69393 1.00000
Br10 Br 0.11706 0.93913 0.71256 1.00000
Br11 Br 0.59550 0.93913 0.71256 1.00000
Br12 Br 0.00145 0.16609 0.00289 1.00000
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