Th2Cr(I2Br)3
Alexandria ALEXAlex-ID: agm071486589 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_656_spg212
CrI3 ThBr4 ThI4 Cr
2024-09-12 00:28:15.171785
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071486589).
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 agm071486589
data_agm071486589
_cell_length_a 13.18595
_cell_length_b 13.18595
_cell_length_c 13.18595
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2292.63265
_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
Th1 Th 0.27885 0.27885 0.27885 1.00000
Th2 Th 0.22115 0.72115 0.77885 1.00000
Th3 Th 0.72115 0.77885 0.22115 1.00000
Th4 Th 0.77885 0.22115 0.72115 1.00000
Th5 Th 0.52885 0.02885 0.47115 1.00000
Th6 Th 0.97115 0.97115 0.97115 1.00000
Th7 Th 0.02885 0.47115 0.52885 1.00000
Th8 Th 0.47115 0.52885 0.02885 1.00000
Cr1 Cr 0.12500 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
I1 I 0.61967 0.14936 0.86733 1.00000
I2 I 0.88033 0.85064 0.36733 1.00000
I3 I 0.38033 0.64936 0.63267 1.00000
I4 I 0.11967 0.35064 0.13267 1.00000
I5 I 0.86733 0.61967 0.14936 1.00000
I6 I 0.36733 0.88033 0.85064 1.00000
I7 I 0.63267 0.38033 0.64936 1.00000
I8 I 0.13267 0.11967 0.35064 1.00000
I9 I 0.14936 0.86733 0.61967 1.00000
I10 I 0.85064 0.36733 0.88033 1.00000
I11 I 0.64936 0.63267 0.38033 1.00000
I12 I 0.35064 0.13267 0.11967 1.00000
I13 I 0.39936 0.36967 0.88267 1.00000
I14 I 0.10064 0.63033 0.38267 1.00000
I15 I 0.89936 0.13033 0.11733 1.00000
I16 I 0.60064 0.86967 0.61733 1.00000
I17 I 0.86967 0.61733 0.60064 1.00000
I18 I 0.13033 0.11733 0.89936 1.00000
I19 I 0.63033 0.38267 0.10064 1.00000
I20 I 0.36967 0.88267 0.39936 1.00000
I21 I 0.11733 0.89936 0.13033 1.00000
I22 I 0.61733 0.60064 0.86967 1.00000
I23 I 0.88267 0.39936 0.36967 1.00000
I24 I 0.38267 0.10064 0.63033 1.00000
Br1 Br 0.12500 0.52264 0.72736 1.00000
Br2 Br 0.37500 0.47736 0.22736 1.00000
Br3 Br 0.87500 0.02264 0.77264 1.00000
Br4 Br 0.62500 0.97736 0.27264 1.00000
Br5 Br 0.72736 0.12500 0.52264 1.00000
Br6 Br 0.22736 0.37500 0.47736 1.00000
Br7 Br 0.77264 0.87500 0.02264 1.00000
Br8 Br 0.27264 0.62500 0.97736 1.00000
Br9 Br 0.52264 0.72736 0.12500 1.00000
Br10 Br 0.47736 0.22736 0.37500 1.00000
Br11 Br 0.02264 0.77264 0.87500 1.00000
Br12 Br 0.97736 0.27264 0.62500 1.00000
