Ce2Hf5Th2
Alexandria ALEXAlex-ID: agm009321663 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_301_spg12
Ce3Th Hf CeTh3
2024-05-28 14:24:32.338715
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009321663).
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 agm009321663
data_agm009321663
_cell_length_a 3.25815
_cell_length_b 7.75369
_cell_length_c 9.76933
_cell_angle_alpha 75.07607
_cell_angle_beta 77.84058
_cell_angle_gamma 77.80693
_cell_volume 229.88370
_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 0.07610 0.33107 0.10242 1.00000
Ce2 Ce 0.92390 0.66893 0.89758 1.00000
Hf1 Hf 0.38222 0.02292 0.67062 1.00000
Hf2 Hf 0.61778 0.97708 0.32938 1.00000
Hf3 Hf 0.35098 0.68060 0.21978 1.00000
Hf4 Hf 0.64902 0.31940 0.78022 1.00000
Hf5 Hf 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.88571 0.32802 0.42917 1.00000
Th2 Th 0.11429 0.67198 0.57083 1.00000
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