NdDy2(TlSe2)3
Alexandria ALEXAlex-ID: agm033218758 · 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
NdTlSe2 DyTlSe2
2024-11-29 06:08:22.410192
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033218758).
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 agm033218758
data_agm033218758
_cell_length_a 10.10902
_cell_length_b 10.10902
_cell_length_c 9.17868
_cell_angle_alpha 70.79548
_cell_angle_beta 109.20452
_cell_angle_gamma 155.83148
_cell_volume 361.65246
_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
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
Dy1 Dy 0.83175 0.16825 0.16493 1.00000
Dy2 Dy 0.16825 0.83175 0.83507 1.00000
Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Tl2 Tl 0.83336 0.16664 0.66948 1.00000
Tl3 Tl 0.16664 0.83336 0.33052 1.00000
Se1 Se 0.33978 0.66022 0.38716 1.00000
Se2 Se 0.67685 0.32315 0.05669 1.00000
Se3 Se 0.66022 0.33978 0.61284 1.00000
Se4 Se 0.01274 0.98726 0.73376 1.00000
Se5 Se 0.98726 0.01274 0.26624 1.00000
Se6 Se 0.32315 0.67685 0.94331 1.00000
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