CaIBr
Alexandria ALEXAlex-ID: agm003195909 · 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
ABC_77_spg12
CaI2 CaBr2
2021-12-02 23:07:34.631448
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003195909).
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 agm003195909
data_agm003195909
_cell_length_a 4.40694
_cell_length_b 7.64004
_cell_length_c 8.80618
_cell_angle_alpha 118.02098
_cell_angle_beta 104.51402
_cell_angle_gamma 89.98864
_cell_volume 250.97916
_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
I1 I 0.72487 0.03440 0.70914 1.00000
I2 I 0.46822 0.13519 0.19648 1.00000
Ca1 Ca 0.84564 0.82668 0.95161 1.00000
Ca2 Ca 0.34752 0.34296 0.95408 1.00000
Br1 Br 0.94867 0.61002 0.15628 1.00000
Br2 Br 0.24446 0.55955 0.74926 1.00000
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