Ca2Sm(SiPt4)3
Alexandria ALEXAlex-ID: agm004494902 · 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_106_spg166
Ca15Pt32 Ca3Si11Pt23 SmSi2Pt7 Sm4SiPt12
2022-06-21 18:10:37.451756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004494902).
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 agm004494902
data_agm004494902
_cell_length_a 6.87387
_cell_length_b 6.87387
_cell_length_c 6.87387
_cell_angle_alpha 84.06411
_cell_angle_beta 84.06411
_cell_angle_gamma 84.06411
_cell_volume 319.90264
_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
Ca1 Ca 0.61936 0.61936 0.61936 1.00000
Ca2 Ca 0.38064 0.38064 0.38064 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.00000 1.00000
Si3 Si 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.36453 0.36453 0.92449 1.00000
Pt2 Pt 0.81564 0.81564 0.33397 1.00000
Pt3 Pt 0.33397 0.81564 0.81564 1.00000
Pt4 Pt 0.92449 0.36453 0.36453 1.00000
Pt5 Pt 0.81564 0.33397 0.81564 1.00000
Pt6 Pt 0.36453 0.92449 0.36453 1.00000
Pt7 Pt 0.63547 0.63547 0.07551 1.00000
Pt8 Pt 0.18436 0.18436 0.66603 1.00000
Pt9 Pt 0.66603 0.18436 0.18436 1.00000
Pt10 Pt 0.07551 0.63547 0.63547 1.00000
Pt11 Pt 0.18436 0.66603 0.18436 1.00000
Pt12 Pt 0.63547 0.07551 0.63547 1.00000
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