Ba2AlInPt6
Alexandria ALEXAlex-ID: agm004941585 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_413_spg2
BaPt2 Ba(InPt)2 AlPt2
2023-01-09 22:48:07.874841
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004941585).
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 agm004941585
data_agm004941585
_cell_length_a 7.06843
_cell_length_b 6.85273
_cell_length_c 7.00194
_cell_angle_alpha 60.76160
_cell_angle_beta 58.34491
_cell_angle_gamma 89.98086
_cell_volume 236.48322
_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 0.29166 0.70808 0.58361 1.00000
Ba2 Ba 0.70834 0.29192 0.41639 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.26076 0.74131 0.11654 1.00000
Pt2 Pt 0.73804 0.85830 0.88392 1.00000
Pt3 Pt 0.13770 0.25982 0.47933 1.00000
Pt4 Pt 0.73924 0.25869 0.88346 1.00000
Pt5 Pt 0.26196 0.14170 0.11608 1.00000
Pt6 Pt 0.86230 0.74018 0.52067 1.00000
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