Li7Ca3Sb4
Alexandria ALEXAlex-ID: agm005702859 · 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_34_spg12
Li3Sb LiCaSb Li
2023-06-29 16:33:31.432246
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702859).
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 agm005702859
data_agm005702859
_cell_length_a 4.66572
_cell_length_b 8.67011
_cell_length_c 8.76259
_cell_angle_alpha 79.74754
_cell_angle_beta 74.55997
_cell_angle_gamma 74.39111
_cell_volume 326.90741
_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 0.32503 0.83872 0.51123 1.00000
Li2 Li 0.47460 0.25269 0.79810 1.00000
Li3 Li 0.83386 0.42991 0.90236 1.00000
Li4 Li 0.67497 0.16128 0.48877 1.00000
Li5 Li 0.16614 0.57009 0.09764 1.00000
Li6 Li 0.00000 0.00000 0.00000 1.00000
Li7 Li 0.52540 0.74731 0.20190 1.00000
Ca1 Ca 0.30592 0.14850 0.23966 1.00000
Ca2 Ca 0.69408 0.85150 0.76034 1.00000
Ca3 Ca 0.00000 0.50000 0.50000 1.00000
Sb1 Sb 0.67637 0.41004 0.23722 1.00000
Sb2 Sb 0.32363 0.58996 0.76278 1.00000
Sb3 Sb 0.90341 0.87166 0.32152 1.00000
Sb4 Sb 0.09659 0.12834 0.67848 1.00000
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