Li7Ca3Sn4
Alexandria ALEXAlex-ID: agm008494752 · 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
A3B4C7_39_spg12
Li8Sn3 LiCaSn Li2CaSn
2024-03-06 15:03:16.560583
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008494752).
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 agm008494752
data_agm008494752
_cell_length_a 8.94766
_cell_length_b 8.94766
_cell_length_c 9.03372
_cell_angle_alpha 59.67052
_cell_angle_beta 59.67052
_cell_angle_gamma 31.55223
_cell_volume 322.16628
_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
Li1 Li 0.67211 0.67211 0.17302 1.00000
Li2 Li 0.48721 0.48721 0.82592 1.00000
Li3 Li 0.14634 0.14634 0.66359 1.00000
Li4 Li 0.32789 0.32789 0.82698 1.00000
Li5 Li 0.85366 0.85366 0.33641 1.00000
Li6 Li 0.00000 0.00000 0.00000 1.00000
Li7 Li 0.51279 0.51279 0.17408 1.00000
Ca1 Ca 0.72872 0.72872 0.77368 1.00000
Ca2 Ca 0.27128 0.27128 0.22632 1.00000
Ca3 Ca 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.35109 0.35109 0.49784 1.00000
Sn2 Sn 0.64891 0.64891 0.50216 1.00000
Sn3 Sn 0.13126 0.13126 0.06575 1.00000
Sn4 Sn 0.86874 0.86874 0.93425 1.00000
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