Ce3Dy2ThSb6
Alexandria ALEXAlex-ID: agm040074530 · 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
Ce3Dy4ThSb8 Ce3ThSb4
2024-11-13 14:20:54.829825
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040074530).
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 agm040074530
data_agm040074530
_cell_length_a 7.72209
_cell_length_b 7.72209
_cell_length_c 7.76191
_cell_angle_alpha 80.44383
_cell_angle_beta 80.44383
_cell_angle_gamma 120.02287
_cell_volume 377.99507
_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 0.83495 0.16505 0.00000 1.00000
Ce2 Ce 0.16505 0.83495 0.00000 1.00000
Ce3 Ce 0.50000 0.50000 0.00000 1.00000
Dy1 Dy 0.66731 0.33269 0.50000 1.00000
Dy2 Dy 0.33269 0.66731 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.50000 1.00000
Sb1 Sb 0.58022 0.91767 0.74632 1.00000
Sb2 Sb 0.74331 0.74331 0.25602 1.00000
Sb3 Sb 0.41978 0.08233 0.25368 1.00000
Sb4 Sb 0.91767 0.58022 0.74632 1.00000
Sb5 Sb 0.25669 0.25669 0.74398 1.00000
Sb6 Sb 0.08233 0.41978 0.25368 1.00000
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