Ba2Cd(AsPt4)3
Alexandria ALEXAlex-ID: agm004495071 · 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
AB2C3D12_24_spg166
Cd3Pt5 Ba(As3Pt2)2 CdAsPt5 BaPt5
2022-06-18 18:49:26.824303
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004495071).
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 agm004495071
data_agm004495071
_cell_length_a 8.01131
_cell_length_b 8.01131
_cell_length_c 8.01131
_cell_angle_alpha 64.56588
_cell_angle_beta 64.56588
_cell_angle_gamma 64.56588
_cell_volume 399.96294
_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 0.61056 0.61056 0.61056 1.00000
Ba2 Ba 0.38944 0.38944 0.38944 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
As2 As 0.00000 0.50000 0.00000 1.00000
As3 As 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.34607 0.34607 0.90417 1.00000
Pt2 Pt 0.87242 0.87242 0.37738 1.00000
Pt3 Pt 0.37738 0.87242 0.87242 1.00000
Pt4 Pt 0.90417 0.34607 0.34607 1.00000
Pt5 Pt 0.87242 0.37738 0.87242 1.00000
Pt6 Pt 0.34607 0.90417 0.34607 1.00000
Pt7 Pt 0.65393 0.65393 0.09583 1.00000
Pt8 Pt 0.12758 0.12758 0.62262 1.00000
Pt9 Pt 0.62262 0.12758 0.12758 1.00000
Pt10 Pt 0.09583 0.65393 0.65393 1.00000
Pt11 Pt 0.12758 0.62262 0.12758 1.00000
Pt12 Pt 0.65393 0.09583 0.65393 1.00000
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