Pr3Y2UAs6
Alexandria ALEXAlex-ID: agm044754103 · 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_242_spg12
Y4UAs5 PrAs YUAs2
2025-02-22 07:43:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044754103).
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 agm044754103
data_agm044754103
_cell_length_a 7.27396
_cell_length_b 7.27396
_cell_length_c 7.29764
_cell_angle_alpha 80.43633
_cell_angle_beta 99.56367
_cell_angle_gamma 59.98017
_cell_volume 315.31575
_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 0.16824 0.16824 0.50000 1.00000
Pr2 Pr 0.83176 0.83176 0.50000 1.00000
Pr3 Pr 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.33362 0.33362 0.00000 1.00000
Y2 Y 0.66638 0.66638 0.00000 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
As1 As 0.40566 0.92156 0.23561 1.00000
As2 As 0.24829 0.75171 0.76482 1.00000
As3 As 0.59434 0.07844 0.76439 1.00000
As4 As 0.07844 0.59434 0.23561 1.00000
As5 As 0.75171 0.24829 0.23518 1.00000
As6 As 0.92156 0.40566 0.76439 1.00000
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