Pm2IBr3
Alexandria ALEXAlex-ID: agm005691638 · 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
AB2C3_2179_spg12
PmI2 PmBr2
2023-08-07 06:53:58.325374
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691638).
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 agm005691638
data_agm005691638
_cell_length_a 4.04808
_cell_length_b 9.88582
_cell_length_c 12.10971
_cell_angle_alpha 97.79234
_cell_angle_beta 80.37834
_cell_angle_gamma 78.18563
_cell_volume 460.37810
_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
Pm1 Pm 0.88939 0.36930 0.85192 1.00000
Pm2 Pm 0.11061 0.63070 0.14808 1.00000
Pm3 Pm 0.63261 0.12393 0.61085 1.00000
Pm4 Pm 0.36739 0.87607 0.38915 1.00000
I1 I 0.42969 0.46183 0.67880 1.00000
I2 I 0.57031 0.53817 0.32120 1.00000
Br1 Br 0.07521 0.06746 0.78212 1.00000
Br2 Br 0.92479 0.93254 0.21788 1.00000
Br3 Br 0.67949 0.67092 0.97010 1.00000
Br4 Br 0.32051 0.32908 0.02990 1.00000
Br5 Br 0.81605 0.81366 0.55425 1.00000
Br6 Br 0.18395 0.18634 0.44575 1.00000
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