Ba2LaI7
Alexandria ALEXAlex-ID: agm003246779 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_175_spg14
LaI3 BaI2
2022-01-10 14:01:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246779).
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 agm003246779
data_agm003246779
_cell_length_a 15.75906
_cell_length_b 8.49847
_cell_length_c 15.21151
_cell_angle_alpha 78.55246
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1996.71761
_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 0.66844 0.81751 0.93957 1.00000
I2 I 0.39950 0.91816 0.04834 1.00000
I3 I 0.52391 0.93287 0.52137 1.00000
I4 I 0.17551 0.85026 0.86443 1.00000
I5 I 0.25991 0.83245 0.41429 1.00000
I6 I 0.75401 0.89009 0.36531 1.00000
I7 I 0.93233 0.79078 0.74181 1.00000
I8 I 0.98534 0.91019 0.22256 1.00000
I9 I 0.34129 0.58048 0.70065 1.00000
I10 I 0.59167 0.61673 0.22027 1.00000
I11 I 0.71190 0.62558 0.62196 1.00000
I12 I 0.68865 0.37581 0.86383 1.00000
I13 I 0.97191 0.55955 0.52796 1.00000
I14 I 0.44359 0.42958 0.95780 1.00000
I15 I 0.94359 0.57042 0.04220 1.00000
I16 I 0.47191 0.44045 0.47204 1.00000
I17 I 0.18865 0.62419 0.13617 1.00000
I18 I 0.21190 0.37442 0.37804 1.00000
I19 I 0.09167 0.38327 0.77973 1.00000
I20 I 0.84129 0.41952 0.29935 1.00000
I21 I 0.48534 0.08981 0.77744 1.00000
I22 I 0.43233 0.20922 0.25819 1.00000
I23 I 0.25401 0.10991 0.63469 1.00000
I24 I 0.75991 0.16755 0.58571 1.00000
I25 I 0.67551 0.14974 0.13557 1.00000
I26 I 0.02391 0.06713 0.47863 1.00000
I27 I 0.89950 0.08184 0.95166 1.00000
I28 I 0.16844 0.18249 0.06043 1.00000
Ba1 Ba 0.54166 0.68858 0.76652 1.00000
Ba2 Ba 0.13869 0.74921 0.63648 1.00000
Ba3 Ba 0.78754 0.77934 0.14746 1.00000
Ba4 Ba 0.37641 0.62859 0.26408 1.00000
Ba5 Ba 0.87641 0.37141 0.73592 1.00000
Ba6 Ba 0.28754 0.22066 0.85254 1.00000
Ba7 Ba 0.63869 0.25079 0.36352 1.00000
Ba8 Ba 0.04166 0.31142 0.23348 1.00000
La1 La 0.86045 0.86873 0.54217 1.00000
La2 La 0.06033 0.88400 0.02876 1.00000
La3 La 0.56033 0.11600 0.97124 1.00000
La4 La 0.36045 0.13127 0.45783 1.00000
