LiAc2CeS5
Alexandria ALEXAlex-ID: agm005159183 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Ce2S3 LiAcS2 Ac2S3
2023-01-09 15:30:18.048518
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159183).
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 agm005159183
data_agm005159183
_cell_length_a 4.18382
_cell_length_b 8.80294
_cell_length_c 12.34714
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.74716
_cell_volume 441.71762
_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
Li1 Li 0.51428 0.02857 0.98031 1.00000
Li2 Li 0.48572 0.97143 0.48031 1.00000
Ac1 Ac 0.87639 0.75278 0.80155 1.00000
Ac2 Ac 0.11115 0.22230 0.68594 1.00000
Ac3 Ac 0.12361 0.24722 0.30155 1.00000
Ac4 Ac 0.88885 0.77770 0.18594 1.00000
Ce1 Ce 0.80315 0.60629 0.50259 1.00000
Ce2 Ce 0.19685 0.39371 0.00259 1.00000
S1 S 0.36226 0.72453 0.00029 1.00000
S2 S 0.69379 0.38758 0.84757 1.00000
S3 S 0.50125 0.00250 0.78421 1.00000
S4 S 0.29141 0.58283 0.65838 1.00000
S5 S 0.95522 0.91044 0.56314 1.00000
S6 S 0.63774 0.27547 0.50029 1.00000
S7 S 0.30621 0.61242 0.34757 1.00000
S8 S 0.49875 0.99750 0.28421 1.00000
S9 S 0.70859 0.41717 0.15838 1.00000
S10 S 0.04478 0.08956 0.06314 1.00000
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