DyH8Se3
Alexandria ALEXAlex-ID: agm006475751 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_735_spg1
H3Se Dy2Se3 H2
2024-01-31 17:55:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006475751).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006475751
data_agm006475751
_cell_length_a 4.49770
_cell_length_b 7.38033
_cell_length_c 9.27289
_cell_angle_alpha 40.80471
_cell_angle_beta 76.38740
_cell_angle_gamma 73.85570
_cell_volume 193.06396
_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
H1 H 0.35240 0.27472 0.64072 1.00000
H2 H 0.73558 0.00212 0.97119 1.00000
H3 H 0.95369 0.11391 0.34829 1.00000
H4 H 0.03355 0.36277 0.93837 1.00000
H5 H 0.79925 0.00624 0.03845 1.00000
H6 H 0.41456 0.81490 0.36753 1.00000
H7 H 0.19231 0.38872 0.88213 1.00000
H8 H 0.11483 0.15480 0.31698 1.00000
Se1 Se 0.42957 0.61307 0.07772 1.00000
Se2 Se 0.41157 0.09739 0.60718 1.00000
Se3 Se 0.69312 0.67378 0.50009 1.00000
Dy1 Dy 0.86958 0.49762 0.31133 1.00000
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