Dy3AsP2
Alexandria ALEXAlex-ID: agm005653276 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_103_spg139
DyAs DyP
2023-08-29 19:51:29.971734
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653276).
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 agm005653276
data_agm005653276
_cell_length_a 4.04462
_cell_length_b 4.04462
_cell_length_c 9.04290
_cell_angle_alpha 102.92356
_cell_angle_beta 102.92514
_cell_angle_gamma 89.99405
_cell_volume 140.33755
_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 0.93406 0.93595 0.87395 1.00000
Dy2 Dy 0.26503 0.26626 0.53539 1.00000
Dy3 Dy 0.60360 0.60482 0.21253 1.00000
As1 As 0.43404 0.43598 0.87396 1.00000
P1 P 0.10087 0.10210 0.20706 1.00000
P2 P 0.76777 0.76901 0.54087 1.00000
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