CePr2Th3
Alexandria ALEXAlex-ID: agm034646512 · 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
AB2C3_6687_spg12
Pr CeTh3
2025-04-13 14:41:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034646512).
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 agm034646512
data_agm034646512
_cell_length_a 8.02811
_cell_length_b 8.02811
_cell_length_c 10.14274
_cell_angle_alpha 89.86243
_cell_angle_beta 90.13757
_cell_angle_gamma 143.29491
_cell_volume 390.71563
_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 0.58405 0.41595 0.11492 1.00000
Ce2 Ce 0.41595 0.58405 0.88508 1.00000
Pr1 Pr 0.08928 0.91072 0.36393 1.00000
Pr2 Pr 0.91072 0.08928 0.63607 1.00000
Pr3 Pr 0.41197 0.58803 0.36534 1.00000
Pr4 Pr 0.58803 0.41197 0.63466 1.00000
Th1 Th 0.91646 0.08354 0.11744 1.00000
Th2 Th 0.08354 0.91646 0.88256 1.00000
Th3 Th 0.25017 0.74983 0.11899 1.00000
Th4 Th 0.74983 0.25017 0.88101 1.00000
Th5 Th 0.25015 0.74985 0.63175 1.00000
Th6 Th 0.74985 0.25015 0.36825 1.00000
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