Ba8InIrPt2
Alexandria ALEXAlex-ID: agm004909201 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
BaIn Ba3Pt BaIr
2023-01-01 22:22:21.854036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909201).
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 agm004909201
data_agm004909201
_cell_length_a 7.69099
_cell_length_b 7.54222
_cell_length_c 9.75554
_cell_angle_alpha 89.99822
_cell_angle_beta 89.99972
_cell_angle_gamma 89.05114
_cell_volume 565.81291
_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 0.17796 0.77300 0.22255 1.00000
Ba2 Ba 0.68236 0.73016 1.00000 1.00000
Ba3 Ba 0.82202 0.22700 0.22255 1.00000
Ba4 Ba 0.82204 0.22700 0.77745 1.00000
Ba5 Ba 0.31764 0.26984 0.00000 1.00000
Ba6 Ba 0.17798 0.77300 0.77745 1.00000
Ba7 Ba 0.65551 0.70687 0.49999 1.00000
Ba8 Ba 0.34449 0.29313 0.50001 1.00000
In1 In 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.50001 0.50000 0.75529 1.00000
Pt2 Pt 0.49999 0.50000 0.24471 1.00000
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