PaI2Br5
Alexandria ALEXAlex-ID: agm003472829 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_468_spg63
PaBr5 I
2022-02-20 10:21:49.921557
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003472829).
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 agm003472829
data_agm003472829
_cell_length_a 5.79376
_cell_length_b 8.51964
_cell_length_c 16.21816
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.87834
_cell_volume 752.84211
_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
Pa1 Pa 0.80859 0.61719 0.75000 1.00000
Pa2 Pa 0.19141 0.38281 0.25000 1.00000
I1 I 0.81292 0.62584 0.37390 1.00000
I2 I 0.81292 0.62584 0.12610 1.00000
I3 I 0.18708 0.37416 0.62610 1.00000
I4 I 0.18708 0.37416 0.87390 1.00000
Br1 Br 0.91318 0.82636 0.87631 1.00000
Br2 Br 0.91318 0.82636 0.62369 1.00000
Br3 Br 0.32051 0.64102 0.36940 1.00000
Br4 Br 0.32051 0.64102 0.13060 1.00000
Br5 Br 0.62123 0.24246 0.25000 1.00000
Br6 Br 0.37877 0.75754 0.75000 1.00000
Br7 Br 0.67949 0.35898 0.63060 1.00000
Br8 Br 0.67949 0.35898 0.86940 1.00000
Br9 Br 0.08682 0.17364 0.12369 1.00000
Br10 Br 0.08682 0.17364 0.37631 1.00000
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