Dy6TlIr2
Alexandria ALEXAlex-ID: agm003498613 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
Dy5Tl2Ir Dy7Ir3
2022-02-24 11:55:15.285613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003498613).
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 agm003498613
data_agm003498613
_cell_length_a 8.52325
_cell_length_b 8.52325
_cell_length_c 8.52325
_cell_angle_alpha 104.68297
_cell_angle_beta 110.78133
_cell_angle_gamma 113.06202
_cell_volume 473.96962
_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 0.53186 0.71414 0.81772 1.00000
Dy2 Dy 0.46814 0.28586 0.18228 1.00000
Dy3 Dy 0.10358 0.28586 0.81772 1.00000
Dy4 Dy 0.89642 0.71414 0.18228 1.00000
Dy5 Dy 0.79360 0.76138 0.55498 1.00000
Dy6 Dy 0.20640 0.23862 0.44502 1.00000
Dy7 Dy 0.20640 0.76138 0.96778 1.00000
Dy8 Dy 0.79360 0.23862 0.03222 1.00000
Dy9 Dy 0.69128 0.36075 0.66947 1.00000
Dy10 Dy 0.30872 0.63925 0.33053 1.00000
Dy11 Dy 0.30872 0.97820 0.66947 1.00000
Dy12 Dy 0.69128 0.02180 0.33053 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.50000 0.36986 0.86986 1.00000
Ir2 Ir 0.50000 0.63014 0.13014 1.00000
Ir3 Ir 0.66423 0.00000 0.66423 1.00000
Ir4 Ir 0.33577 0.00000 0.33577 1.00000
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