Pr2Sm3TmS6
Alexandria ALEXAlex-ID: agm004611554 · 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_28_spg12
PrTmS2 Pr3SmS4 PrSm4S5
2022-06-30 03:19:15.568948
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004611554).
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 agm004611554
data_agm004611554
_cell_length_a 3.99978
_cell_length_b 8.08048
_cell_length_c 8.95528
_cell_angle_alpha 102.70446
_cell_angle_beta 102.90410
_cell_angle_gamma 90.00000
_cell_volume 274.85177
_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
Pr1 Pr 0.83213 0.66379 0.66427 1.00000
Pr2 Pr 0.16787 0.33621 0.33573 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Sm2 Sm 0.82953 0.16651 0.65907 1.00000
Sm3 Sm 0.17047 0.83349 0.34093 1.00000
Tm1 Tm 0.50000 0.00000 0.00000 1.00000
S1 S 0.33925 0.92515 0.67850 1.00000
S2 S 0.66406 0.58844 0.32812 1.00000
S3 S 0.66075 0.07485 0.32150 1.00000
S4 S 0.99688 0.23634 0.99377 1.00000
S5 S 0.00312 0.76366 0.00623 1.00000
S6 S 0.33594 0.41156 0.67188 1.00000
获取直接链接