La10CeS16
Alexandria ALEXAlex-ID: agm017131753 · 空间群: P-4 (#81)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB10C16_9_spg81
La2S3 CeS
2025-02-13 09:52:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017131753).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm017131753
data_agm017131753
_cell_length_a 8.75293
_cell_length_b 8.75293
_cell_length_c 8.70650
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 667.03729
_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 0.62162 0.25669 0.35571 1.00000
La2 La 0.50000 0.00000 0.74243 1.00000
La3 La 0.25669 0.37838 0.64429 1.00000
La4 La 0.37838 0.74331 0.35571 1.00000
La5 La 0.25567 0.13568 0.11923 1.00000
La6 La 0.13568 0.74433 0.88077 1.00000
La7 La 0.00000 0.50000 0.25757 1.00000
La8 La 0.74433 0.86432 0.11923 1.00000
La9 La 0.86432 0.25567 0.88077 1.00000
La10 La 0.74331 0.62162 0.64429 1.00000
Ce1 Ce 0.00000 0.00000 0.50000 1.00000
S1 S 0.68386 0.57903 0.31944 1.00000
S2 S 0.57803 0.16693 0.04035 1.00000
S3 S 0.67879 0.93458 0.44338 1.00000
S4 S 0.32121 0.06542 0.44338 1.00000
S5 S 0.31614 0.42097 0.31944 1.00000
S6 S 0.57903 0.31614 0.68056 1.00000
S7 S 0.42197 0.83307 0.04035 1.00000
S8 S 0.17447 0.07413 0.79856 1.00000
S9 S 0.42097 0.68386 0.68056 1.00000
S10 S 0.06542 0.67879 0.55662 1.00000
S11 S 0.16693 0.42197 0.95965 1.00000
S12 S 0.83307 0.57803 0.95965 1.00000
S13 S 0.82553 0.92587 0.79856 1.00000
S14 S 0.07413 0.82553 0.20144 1.00000
S15 S 0.93458 0.32121 0.55662 1.00000
S16 S 0.92587 0.17447 0.20144 1.00000
