PrY3(ThAs3)2
Alexandria ALEXAlex-ID: agm044956629 · 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_1_spg12
PrThAs2 Y3ThAs4
2024-12-04 19:26:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044956629).
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 agm044956629
data_agm044956629
_cell_length_a 7.29259
_cell_length_b 7.29259
_cell_length_c 7.24081
_cell_angle_alpha 80.36497
_cell_angle_beta 99.63503
_cell_angle_gamma 59.94015
_cell_volume 314.02384
_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 0.00000 0.00000 0.50000 1.00000
Y1 Y 0.16543 0.16543 0.00000 1.00000
Y2 Y 0.83457 0.83457 0.00000 1.00000
Y3 Y 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.33308 0.33308 0.50000 1.00000
Th2 Th 0.66692 0.66692 0.50000 1.00000
As1 As 0.42265 0.91396 0.75764 1.00000
As2 As 0.25093 0.74907 0.24210 1.00000
As3 As 0.57735 0.08604 0.24236 1.00000
As4 As 0.08604 0.57735 0.75764 1.00000
As5 As 0.74907 0.25093 0.75790 1.00000
As6 As 0.91396 0.42265 0.24236 1.00000
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