La3GeS2
Alexandria ALEXAlex-ID: agm005641260 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4_spg71
La4GeS3 LaGe
2023-08-29 22:27:19.615928
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641260).
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 agm005641260
data_agm005641260
_cell_length_a 4.28990
_cell_length_b 6.00918
_cell_length_c 7.34975
_cell_angle_alpha 114.11433
_cell_angle_beta 106.98460
_cell_angle_gamma 89.98715
_cell_volume 163.84314
_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 0.50000 0.50000 0.00000 1.00000
La2 La 0.16890 0.16893 0.33791 1.00000
La3 La 0.83110 0.83107 0.66209 1.00000
Ge1 Ge 0.50000 0.00000 0.00000 1.00000
S1 S 0.16543 0.66522 0.33045 1.00000
S2 S 0.83457 0.33478 0.66955 1.00000
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