Ca3(LaSn2)2
Alexandria ALEXAlex-ID: agm003334879 · 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_315_spg64
Ca3(LaSn2)2
2022-01-27 01:18:43.713460
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003334879).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003334879
data_agm003334879
_cell_length_a 7.03873
_cell_length_b 9.24110
_cell_length_c 9.43784
_cell_angle_alpha 90.00000
_cell_angle_beta 111.89455
_cell_angle_gamma 90.00000
_cell_volume 569.61101
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.00000 1.00000
Ca3 Ca 0.54173 0.75000 0.58346 1.00000
Ca4 Ca 0.95827 0.25000 0.41654 1.00000
Ca5 Ca 0.45827 0.25000 0.41654 1.00000
Ca6 Ca 0.04173 0.75000 0.58346 1.00000
La1 La 0.11087 0.58940 0.22174 1.00000
La2 La 0.88913 0.41060 0.77826 1.00000
La3 La 0.38913 0.08940 0.77826 1.00000
La4 La 0.61087 0.91060 0.22174 1.00000
Sn1 Sn 0.71809 0.75000 0.93617 1.00000
Sn2 Sn 0.78191 0.25000 0.06383 1.00000
Sn3 Sn 0.28191 0.25000 0.06383 1.00000
Sn4 Sn 0.21809 0.75000 0.93617 1.00000
Sn5 Sn 0.18366 0.94526 0.36733 1.00000
Sn6 Sn 0.81634 0.05474 0.63267 1.00000
Sn7 Sn 0.31634 0.44526 0.63267 1.00000
Sn8 Sn 0.68366 0.55474 0.36733 1.00000
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