BaGa9Pt2
Alexandria ALEXAlex-ID: agm005910596 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_2_spg141
Ga7Pt3 Ga5Pt BaGa6Pt
2023-07-24 08:26:50.866837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005910596).
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 agm005910596
data_agm005910596
_cell_length_a 7.93573
_cell_length_b 8.55463
_cell_length_c 8.55462
_cell_angle_alpha 77.57654
_cell_angle_beta 62.36568
_cell_angle_gamma 62.36569
_cell_volume 455.80975
_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 0.50000 0.00000 0.00000 1.00000
Ba2 Ba 0.25000 0.50000 0.50000 1.00000
Ga1 Ga 0.75000 0.50000 0.50000 1.00000
Ga2 Ga 0.00000 0.00000 0.00000 1.00000
Ga3 Ga 0.01190 0.91863 0.67533 1.00000
Ga4 Ga 0.60586 0.08137 0.32467 1.00000
Ga5 Ga 0.68053 0.17533 0.58137 1.00000
Ga6 Ga 0.43723 0.82467 0.41863 1.00000
Ga7 Ga 0.73810 0.82467 0.58137 1.00000
Ga8 Ga 0.14414 0.17533 0.41863 1.00000
Ga9 Ga 0.06947 0.91863 0.32467 1.00000
Ga10 Ga 0.31277 0.08137 0.67533 1.00000
Ga11 Ga 0.73810 0.58137 0.82467 1.00000
Ga12 Ga 0.14414 0.41863 0.17533 1.00000
Ga13 Ga 0.06947 0.32467 0.91863 1.00000
Ga14 Ga 0.31277 0.67533 0.08137 1.00000
Ga15 Ga 0.01190 0.67533 0.91863 1.00000
Ga16 Ga 0.60586 0.32467 0.08137 1.00000
Ga17 Ga 0.68053 0.58137 0.17533 1.00000
Ga18 Ga 0.43723 0.41863 0.82467 1.00000
Pt1 Pt 0.87500 0.25000 0.75000 1.00000
Pt2 Pt 0.87500 0.75000 0.25000 1.00000
Pt3 Pt 0.87500 0.25000 0.25000 1.00000
Pt4 Pt 0.37500 0.75000 0.75000 1.00000
