Ca3(SmPt)2
Alexandria ALEXAlex-ID: agm005556017 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_194_spg12
Sm7Pt3 Ca5Pt2 Sm3Pt
2023-06-03 16:53:47.093918
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005556017).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005556017
data_agm005556017
_cell_length_a 4.05892
_cell_length_b 6.76775
_cell_length_c 8.88302
_cell_angle_alpha 107.45319
_cell_angle_beta 103.23595
_cell_angle_gamma 107.45557
_cell_volume 207.97742
_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 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.19570 0.82248 0.56900 1.00000
Ca3 Ca 0.80430 0.17752 0.43100 1.00000
Sm1 Sm 0.65374 0.48492 0.82293 1.00000
Sm2 Sm 0.34626 0.51508 0.17707 1.00000
Pt1 Pt 0.01083 0.82878 0.19297 1.00000
Pt2 Pt 0.98917 0.17122 0.80703 1.00000
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