Ba3InGa2
Alexandria ALEXAlex-ID: agm005676295 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2065_spg14
BaIn Ba8Ga7 BaGa2
2023-08-18 02:14:08.449658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676295).
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 agm005676295
data_agm005676295
_cell_length_a 7.95131
_cell_length_b 11.52403
_cell_length_c 12.26406
_cell_angle_alpha 90.00000
_cell_angle_beta 127.98793
_cell_angle_gamma 90.00000
_cell_volume 885.68911
_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 0.39309 0.87717 0.05197 1.00000
Ba2 Ba 0.10691 0.37717 0.44803 1.00000
Ba3 Ba 0.60691 0.12283 0.94803 1.00000
Ba4 Ba 0.89309 0.62283 0.55197 1.00000
Ba5 Ba 0.37554 0.52976 0.17512 1.00000
Ba6 Ba 0.12446 0.02976 0.32488 1.00000
Ba7 Ba 0.62446 0.47024 0.82488 1.00000
Ba8 Ba 0.87554 0.97024 0.67512 1.00000
Ba9 Ba 0.91474 0.67799 0.19753 1.00000
Ba10 Ba 0.58526 0.17799 0.30247 1.00000
Ba11 Ba 0.08526 0.32201 0.80247 1.00000
Ba12 Ba 0.41474 0.82201 0.69753 1.00000
In1 In 0.44975 0.80546 0.35178 1.00000
In2 In 0.05025 0.30546 0.14822 1.00000
In3 In 0.55025 0.19454 0.64822 1.00000
In4 In 0.94975 0.69454 0.85178 1.00000
Ga1 Ga 0.82598 0.88913 0.38550 1.00000
Ga2 Ga 0.67402 0.38913 0.11450 1.00000
Ga3 Ga 0.17402 0.11087 0.61450 1.00000
Ga4 Ga 0.32598 0.61087 0.88550 1.00000
Ga5 Ga 0.43256 0.61280 0.51407 1.00000
Ga6 Ga 0.06744 0.11280 0.98593 1.00000
Ga7 Ga 0.56744 0.38720 0.48593 1.00000
Ga8 Ga 0.93256 0.88720 0.01407 1.00000
