Ca2Sn4Pd3
Alexandria ALEXAlex-ID: agm005661367 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_75_spg64
CaSnPd SnPd Ca2Sn5Pd3
2023-06-26 18:43:29.269368
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661367).
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 agm005661367
data_agm005661367
_cell_length_a 6.21407
_cell_length_b 8.09212
_cell_length_c 8.57719
_cell_angle_alpha 90.00000
_cell_angle_beta 111.23807
_cell_angle_gamma 90.00000
_cell_volume 402.01142
_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 0.10991 0.59677 0.21983 1.00000
Ca2 Ca 0.89009 0.40323 0.78017 1.00000
Ca3 Ca 0.39009 0.09677 0.78017 1.00000
Ca4 Ca 0.60991 0.90323 0.21983 1.00000
Sn1 Sn 0.68844 0.75000 0.87688 1.00000
Sn2 Sn 0.81156 0.25000 0.12312 1.00000
Sn3 Sn 0.31156 0.25000 0.12312 1.00000
Sn4 Sn 0.18844 0.75000 0.87688 1.00000
Sn5 Sn 0.18284 0.98025 0.36569 1.00000
Sn6 Sn 0.81716 0.01975 0.63431 1.00000
Sn7 Sn 0.31716 0.48025 0.63431 1.00000
Sn8 Sn 0.68284 0.51975 0.36569 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.00000 1.00000
Pd3 Pd 0.51768 0.75000 0.53536 1.00000
Pd4 Pd 0.98232 0.25000 0.46464 1.00000
Pd5 Pd 0.48232 0.25000 0.46464 1.00000
Pd6 Pd 0.01768 0.75000 0.53536 1.00000
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