Ba5Ca2I12
Alexandria ALEXAlex-ID: agm003371645 · 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
A2B5C12_37_spg12
CaI2 Ca BaI2
2022-02-06 14:48:20.760184
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371645).
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 agm003371645
data_agm003371645
_cell_length_a 9.35765
_cell_length_b 10.67272
_cell_length_c 10.66747
_cell_angle_alpha 103.39045
_cell_angle_beta 90.00000
_cell_angle_gamma 116.00127
_cell_volume 925.21152
_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
Ba1 Ba 0.29287 0.58573 0.61721 1.00000
Ba2 Ba 0.30195 0.60390 0.17636 1.00000
Ba3 Ba 0.00000 0.00000 0.50000 1.00000
Ba4 Ba 0.69805 0.39610 0.82364 1.00000
Ba5 Ba 0.70713 0.41427 0.38279 1.00000
Ca1 Ca 0.74151 0.00000 1.00000 1.00000
Ca2 Ca 0.25849 0.00000 0.00000 1.00000
I1 I 0.98317 0.96635 0.17724 1.00000
I2 I 0.10412 0.66292 0.90539 1.00000
I3 I 0.55880 0.66292 0.90539 1.00000
I4 I 0.10196 0.71460 0.43004 1.00000
I5 I 0.61264 0.71460 0.43004 1.00000
I6 I 0.50189 0.00378 0.79015 1.00000
I7 I 0.49811 0.99622 0.20985 1.00000
I8 I 0.89804 0.28540 0.56996 1.00000
I9 I 0.38736 0.28540 0.56996 1.00000
I10 I 0.89588 0.33708 0.09461 1.00000
I11 I 0.44120 0.33708 0.09461 1.00000
I12 I 0.01683 0.03365 0.82276 1.00000
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