Pt(Br3N2)2
Alexandria ALEXAlex-ID: agm005221102 · 空间群: F222 (#22)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_205_spg22
PtBr4 Br N2
2023-04-21 10:59:12.417299
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221102).
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 agm005221102
data_agm005221102
_cell_length_a 7.82705
_cell_length_b 7.48182
_cell_length_c 7.87675
_cell_angle_alpha 61.21319
_cell_angle_beta 56.90443
_cell_angle_gamma 61.88238
_cell_volume 324.75529
_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
Pt1 Pt 0.75000 0.75000 0.75000 1.00000
Br1 Br 0.99353 0.99353 0.50647 1.00000
Br2 Br 0.50647 0.50647 0.99353 1.00000
Br3 Br 0.86757 0.86757 0.13243 1.00000
Br4 Br 0.13243 0.13243 0.86757 1.00000
Br5 Br 0.98974 0.51026 0.51026 1.00000
Br6 Br 0.51026 0.98974 0.98974 1.00000
N1 N 0.59085 0.90915 0.59085 1.00000
N2 N 0.11279 0.88721 0.11279 1.00000
N3 N 0.90915 0.59085 0.90915 1.00000
N4 N 0.88721 0.11279 0.88721 1.00000
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