Pt2I4Br3
Alexandria ALEXAlex-ID: agm005675475 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_739_spg15
Pt3I8 PtBr4 PtI4
2023-06-26 19:33:10.653280
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005675475).
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 agm005675475
data_agm005675475
_cell_length_a 6.72163
_cell_length_b 10.97257
_cell_length_c 10.97257
_cell_angle_alpha 112.03867
_cell_angle_beta 80.43642
_cell_angle_gamma 80.43642
_cell_volume 716.22450
_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 0.31008 0.15097 0.49671 1.00000
Pt2 Pt 0.18992 0.50329 0.84903 1.00000
Pt3 Pt 0.68992 0.84903 0.50329 1.00000
Pt4 Pt 0.81008 0.49671 0.15097 1.00000
I1 I 0.39089 0.88770 0.38683 1.00000
I2 I 0.10911 0.61317 0.11230 1.00000
I3 I 0.60911 0.11230 0.61317 1.00000
I4 I 0.89089 0.38683 0.88770 1.00000
I5 I 0.03055 0.18280 0.36629 1.00000
I6 I 0.46945 0.63371 0.81720 1.00000
I7 I 0.96945 0.81720 0.63371 1.00000
I8 I 0.53055 0.36629 0.18280 1.00000
Br1 Br 0.84817 0.97616 0.16274 1.00000
Br2 Br 0.65183 0.83725 0.02384 1.00000
Br3 Br 0.15183 0.02384 0.83726 1.00000
Br4 Br 0.34817 0.16275 0.97616 1.00000
Br5 Br 0.25000 0.40250 0.59750 1.00000
Br6 Br 0.75000 0.59750 0.40250 1.00000
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