Y3Ho(ThBi3)2
Alexandria ALEXAlex-ID: agm028053005 · 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_28_spg12
YHo2ThBi4 Y3ThBi4 Th2Bi Th3Bi4
2025-01-19 12:10:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm028053005).
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 agm028053005
data_agm028053005
_cell_length_a 10.09083
_cell_length_b 10.09083
_cell_length_c 9.00873
_cell_angle_alpha 77.23744
_cell_angle_beta 102.76256
_cell_angle_gamma 153.99827
_cell_volume 391.67600
_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
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.16787 0.83213 0.33457 1.00000
Y3 Y 0.83213 0.16787 0.66543 1.00000
Ho1 Ho 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.16524 0.83476 0.83134 1.00000
Th2 Th 0.83476 0.16524 0.16866 1.00000
Bi1 Bi 0.66555 0.33445 0.57662 1.00000
Bi2 Bi 0.33487 0.66513 0.91168 1.00000
Bi3 Bi 0.33445 0.66555 0.42338 1.00000
Bi4 Bi 0.00274 0.99726 0.25268 1.00000
Bi5 Bi 0.99726 0.00274 0.74732 1.00000
Bi6 Bi 0.66513 0.33487 0.08832 1.00000
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