CePr(ThAs2)2
Alexandria ALEXAlex-ID: agm017363717 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_39_spg82
CeTh2As3 CeThAs2 Pr2ThAs3
2025-02-04 07:13:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017363717).
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 agm017363717
data_agm017363717
_cell_length_a 7.37941
_cell_length_b 7.37941
_cell_length_c 7.37941
_cell_angle_alpha 131.81890
_cell_angle_beta 131.81890
_cell_angle_gamma 70.51521
_cell_volume 218.68480
_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
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Pr1 Pr 0.25000 0.75000 0.50000 1.00000
Th1 Th 0.75000 0.25000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
As1 As 0.50223 0.00223 0.50000 1.00000
As2 As 0.99777 0.49777 0.50000 1.00000
As3 As 0.24918 0.24918 0.00000 1.00000
As4 As 0.75082 0.75082 0.00000 1.00000
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