Dy8C4NF3
Alexandria ALEXAlex-ID: agm044759967 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
Dy2C Dy2CF2 Dy4C5 DyN
2025-02-01 21:45:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044759967).
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 agm044759967
data_agm044759967
_cell_length_a 7.12505
_cell_length_b 7.12505
_cell_length_c 7.12505
_cell_angle_alpha 60.23059
_cell_angle_beta 60.23059
_cell_angle_gamma 60.23059
_cell_volume 257.10470
_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 0.76763 0.24994 0.24994 1.00000
Dy2 Dy 0.24994 0.76763 0.24994 1.00000
Dy3 Dy 0.24056 0.24056 0.24056 1.00000
Dy4 Dy 0.24994 0.24994 0.76763 1.00000
Dy5 Dy 0.75006 0.75006 0.23237 1.00000
Dy6 Dy 0.75944 0.75944 0.75944 1.00000
Dy7 Dy 0.75006 0.23237 0.75006 1.00000
Dy8 Dy 0.23237 0.75006 0.75006 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
C3 C 0.00000 0.50000 0.00000 1.00000
C4 C 0.50000 0.00000 0.00000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
F1 F 0.50000 0.00000 0.50000 1.00000
F2 F 0.00000 0.50000 0.50000 1.00000
F3 F 0.50000 0.50000 0.00000 1.00000
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