BaScI
Alexandria ALEXAlex-ID: agm002016756 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_3076_spg12
Ba Sc BaI2
2021-11-15 06:14:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002016756).
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 agm002016756
data_agm002016756
_cell_length_a 9.08416
_cell_length_b 4.12096
_cell_length_c 13.81552
_cell_angle_alpha 90.00000
_cell_angle_beta 120.63618
_cell_angle_gamma 90.00000
_cell_volume 445.00072
_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
Sc1 Sc 0.60445 0.00000 0.50958 1.00000
Sc2 Sc 0.60445 0.50000 0.00958 1.00000
Sc3 Sc 0.31986 0.00000 0.86980 1.00000
Sc4 Sc 0.31986 0.50000 0.36980 1.00000
I1 I 0.01217 0.00000 0.61685 1.00000
I2 I 0.01217 0.50000 0.11685 1.00000
I3 I 0.64605 0.00000 0.85449 1.00000
I4 I 0.64605 0.50000 0.35449 1.00000
Ba1 Ba 0.92602 0.00000 0.29584 1.00000
Ba2 Ba 0.92602 0.50000 0.79584 1.00000
Ba3 Ba 0.34543 0.00000 0.13344 1.00000
Ba4 Ba 0.34543 0.50000 0.63344 1.00000
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