Ho5ScTl6
Alexandria ALEXAlex-ID: agm003677599 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
Ho2Sc3Tl4 HoTl3 HoTl
2022-04-10 02:49:11.725422
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003677599).
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 agm003677599
data_agm003677599
_cell_length_a 5.31772
_cell_length_b 9.19313
_cell_length_c 9.21937
_cell_angle_alpha 60.09411
_cell_angle_beta 73.13629
_cell_angle_gamma 54.41935
_cell_volume 317.74652
_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
Ho1 Ho 0.50000 0.16856 0.66289 1.00000
Ho2 Ho 0.00000 0.33408 0.33183 1.00000
Ho3 Ho 0.50000 0.50000 0.00000 1.00000
Ho4 Ho 1.00000 0.66592 0.66817 1.00000
Ho5 Ho 0.50000 0.83144 0.33711 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.75470 0.08179 0.32741 1.00000
Tl2 Tl 0.24530 0.59080 0.32741 1.00000
Tl3 Tl 0.25894 0.24139 1.00000 1.00000
Tl4 Tl 0.74106 0.75861 0.00000 1.00000
Tl5 Tl 0.75470 0.40920 0.67259 1.00000
Tl6 Tl 0.24530 0.91821 0.67259 1.00000
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