BaGePt3
Alexandria ALEXAlex-ID: agm017687262 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_368_spg9
BaGe3Pt5 BaGePt2 BaPt3
2024-09-13 16:29:58.259652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017687262).
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
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# CIF generated by HEAS from Alexandria entry agm017687262
data_agm017687262
_cell_length_a 6.91378
_cell_length_b 6.91378
_cell_length_c 6.91378
_cell_angle_alpha 130.92409
_cell_angle_beta 106.73221
_cell_angle_gamma 93.27007
_cell_volume 224.93217
_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 0.18949 0.75000 0.43949 1.00000
Ba2 Ba 0.81051 0.25000 0.56051 1.00000
Ge1 Ge 0.50000 0.50000 0.00000 1.00000
Ge2 Ge 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.36663 0.25000 0.11663 1.00000
Pt2 Pt 0.71520 0.21520 0.00000 1.00000
Pt3 Pt 0.71520 0.71520 0.50000 1.00000
Pt4 Pt 0.28480 0.28480 0.50000 1.00000
Pt5 Pt 0.28480 0.78480 0.00000 1.00000
Pt6 Pt 0.63337 0.75000 0.88337 1.00000
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