DyHf3(SeS3)2
Alexandria ALEXAlex-ID: agm071541010 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_643_spg212
Dy6Se11 DySe2S HfS2 HfSeS
2024-09-10 15:17:58.236978
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071541010).
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 agm071541010
data_agm071541010
_cell_length_a 10.58862
_cell_length_b 10.58862
_cell_length_c 10.58862
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1187.18413
_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
Dy1 Dy 0.62500 0.62500 0.62500 1.00000
Dy2 Dy 0.87500 0.37500 0.12500 1.00000
Dy3 Dy 0.37500 0.12500 0.87500 1.00000
Dy4 Dy 0.12500 0.87500 0.37500 1.00000
Hf1 Hf 0.12500 0.62165 0.62835 1.00000
Hf2 Hf 0.37500 0.37835 0.12835 1.00000
Hf3 Hf 0.87500 0.12165 0.87165 1.00000
Hf4 Hf 0.62500 0.87835 0.37165 1.00000
Hf5 Hf 0.62835 0.12500 0.62165 1.00000
Hf6 Hf 0.12835 0.37500 0.37835 1.00000
Hf7 Hf 0.87165 0.87500 0.12165 1.00000
Hf8 Hf 0.37165 0.62500 0.87835 1.00000
Hf9 Hf 0.62165 0.62835 0.12500 1.00000
Hf10 Hf 0.37835 0.12835 0.37500 1.00000
Hf11 Hf 0.12165 0.87165 0.87500 1.00000
Hf12 Hf 0.87835 0.37165 0.62500 1.00000
Se1 Se 0.38369 0.38369 0.38369 1.00000
Se2 Se 0.11631 0.61631 0.88369 1.00000
Se3 Se 0.61631 0.88369 0.11631 1.00000
Se4 Se 0.88369 0.11631 0.61631 1.00000
Se5 Se 0.63369 0.13369 0.36631 1.00000
Se6 Se 0.86631 0.86631 0.86631 1.00000
Se7 Se 0.13369 0.36631 0.63369 1.00000
Se8 Se 0.36631 0.63369 0.13369 1.00000
S1 S 0.11702 0.10489 0.86457 1.00000
S2 S 0.38298 0.89511 0.36457 1.00000
S3 S 0.88298 0.60489 0.63543 1.00000
S4 S 0.61702 0.39511 0.13543 1.00000
S5 S 0.86457 0.11702 0.10489 1.00000
S6 S 0.36457 0.38298 0.89511 1.00000
S7 S 0.63543 0.88298 0.60489 1.00000
S8 S 0.13543 0.61702 0.39511 1.00000
S9 S 0.10489 0.86457 0.11702 1.00000
S10 S 0.89511 0.36457 0.38298 1.00000
S11 S 0.60489 0.63543 0.88298 1.00000
S12 S 0.39511 0.13543 0.61702 1.00000
S13 S 0.35489 0.86702 0.88543 1.00000
S14 S 0.14511 0.13298 0.38543 1.00000
S15 S 0.85489 0.63298 0.11457 1.00000
S16 S 0.64511 0.36702 0.61457 1.00000
S17 S 0.36702 0.61457 0.64511 1.00000
S18 S 0.63298 0.11457 0.85489 1.00000
S19 S 0.13298 0.38543 0.14511 1.00000
S20 S 0.86702 0.88543 0.35489 1.00000
S21 S 0.11457 0.85489 0.63298 1.00000
S22 S 0.61457 0.64511 0.36702 1.00000
S23 S 0.88543 0.35489 0.86702 1.00000
S24 S 0.38543 0.14511 0.13298 1.00000
