Pr2Dy(ThAs2)3
Alexandria ALEXAlex-ID: agm034013839 · 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_521_spg12
PrThAs2 PrTh4As5 Dy3ThAs4
2025-02-22 07:17:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034013839).
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 agm034013839
data_agm034013839
_cell_length_a 9.50928
_cell_length_b 9.50928
_cell_length_c 8.49143
_cell_angle_alpha 76.93611
_cell_angle_beta 103.06389
_cell_angle_gamma 154.17217
_cell_volume 325.40826
_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
Pr1 Pr 0.16727 0.83273 0.33601 1.00000
Pr2 Pr 0.83273 0.16727 0.66399 1.00000
Dy1 Dy 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.83375 0.16625 0.16939 1.00000
Th3 Th 0.16625 0.83375 0.83061 1.00000
As1 As 0.33679 0.66321 0.41476 1.00000
As2 As 0.33359 0.66641 0.91988 1.00000
As3 As 0.66321 0.33679 0.58524 1.00000
As4 As 0.00075 0.99925 0.74652 1.00000
As5 As 0.99925 0.00075 0.25348 1.00000
As6 As 0.66641 0.33359 0.08012 1.00000
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