Na2TiGeS5
Alexandria ALEXAlex-ID: agm005149151 · 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_210_spg36
Na2Ge2S5 Na2GeS3 Na(TiS2)4 TiS3
2023-01-16 10:17:19.475031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149151).
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 agm005149151
data_agm005149151
_cell_length_a 3.59197
_cell_length_b 8.83095
_cell_length_c 12.74773
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.73433
_cell_volume 395.91400
_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
Na1 Na 0.87607 0.75214 0.81538 1.00000
Na2 Na 0.10787 0.21575 0.66304 1.00000
Na3 Na 0.12393 0.24786 0.31538 1.00000
Na4 Na 0.89213 0.78425 0.16304 1.00000
Ti1 Ti 0.77343 0.54687 0.54166 1.00000
Ti2 Ti 0.22657 0.45313 0.04166 1.00000
Ge1 Ge 0.56975 0.13950 0.92348 1.00000
Ge2 Ge 0.43025 0.86050 0.42348 1.00000
S1 S 0.34973 0.69947 0.99873 1.00000
S2 S 0.69810 0.39620 0.90238 1.00000
S3 S 0.50714 0.01429 0.77809 1.00000
S4 S 0.28559 0.57119 0.66495 1.00000
S5 S 0.94543 0.89087 0.53625 1.00000
S6 S 0.65027 0.30053 0.49873 1.00000
S7 S 0.30190 0.60380 0.40238 1.00000
S8 S 0.49286 0.98571 0.27809 1.00000
S9 S 0.71441 0.42881 0.16495 1.00000
S10 S 0.05457 0.10913 0.03625 1.00000
获取直接链接