La2Pr2Se2S3
Alexandria ALEXAlex-ID: agm004487134 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C2D3_9_spg139
LaPrS3 LaPrSe3 LaPr2S3 La2Se3
2022-06-17 05:04:54.621800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487134).
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 agm004487134
data_agm004487134
_cell_length_a 5.61914
_cell_length_b 5.61914
_cell_length_c 8.58730
_cell_angle_alpha 109.09755
_cell_angle_beta 109.09755
_cell_angle_gamma 90.00000
_cell_volume 240.37160
_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
La1 La 0.20450 0.20450 0.40899 1.00000
La2 La 0.79550 0.79550 0.59101 1.00000
Pr1 Pr 0.50000 0.00000 0.00000 1.00000
Pr2 Pr 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.60136 0.60136 0.20272 1.00000
Se2 Se 0.39864 0.39864 0.79728 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.25000 0.75000 0.50000 1.00000
S3 S 0.75000 0.25000 0.50000 1.00000
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