La3Ce(PrS3)2
Alexandria ALEXAlex-ID: agm034150359 · 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
AB2C3D6_201_spg12
La2PrS3 Ce3PrS4 LaPr2S3
2024-11-09 03:36:32.408785
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034150359).
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 agm034150359
data_agm034150359
_cell_length_a 9.22403
_cell_length_b 9.22403
_cell_length_c 8.20566
_cell_angle_alpha 77.03546
_cell_angle_beta 77.03546
_cell_angle_gamma 25.89403
_cell_volume 296.70364
_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 0.83394 0.83394 0.83157 1.00000
La3 La 0.16606 0.16606 0.16843 1.00000
Ce1 Ce 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.16836 0.16836 0.66417 1.00000
Pr2 Pr 0.83164 0.83164 0.33583 1.00000
S1 S 0.66459 0.66459 0.41895 1.00000
S2 S 0.33291 0.33291 0.08495 1.00000
S3 S 0.33541 0.33541 0.58105 1.00000
S4 S 0.99838 0.99838 0.25620 1.00000
S5 S 0.00162 0.00162 0.74380 1.00000
S6 S 0.66709 0.66709 0.91505 1.00000
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