Ca5Ga2Sn5
Alexandria ALEXAlex-ID: agm005651432 · 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
A2B5C5_18_spg12
CaGaSn CaSn
2023-06-18 21:29:38.561461
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651432).
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 agm005651432
data_agm005651432
_cell_length_a 4.76627
_cell_length_b 8.49813
_cell_length_c 8.93352
_cell_angle_alpha 76.92812
_cell_angle_beta 74.52825
_cell_angle_gamma 73.71412
_cell_volume 330.22955
_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 0.50000 0.50000 1.00000
Ca2 Ca 0.38850 0.30359 0.91942 1.00000
Ca3 Ca 0.32072 0.03002 0.32853 1.00000
Ca4 Ca 0.67928 0.96998 0.67147 1.00000
Ca5 Ca 0.61150 0.69641 0.08058 1.00000
Ga1 Ga 0.85940 0.56379 0.71741 1.00000
Ga2 Ga 0.14060 0.43621 0.28259 1.00000
Sn1 Sn 0.94448 0.76114 0.34990 1.00000
Sn2 Sn 0.24246 0.70731 0.80776 1.00000
Sn3 Sn 0.75754 0.29269 0.19224 1.00000
Sn4 Sn 0.05552 0.23886 0.65010 1.00000
Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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