Ho2Sc2Sb3
Alexandria ALEXAlex-ID: agm009973449 · 空间群: I2_13 (#199)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_117_spg199
HoScSb Sc5Sb3 HoSb
2024-04-23 21:00:40.844697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009973449).
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 agm009973449
data_agm009973449
_cell_length_a 7.74848
_cell_length_b 7.74848
_cell_length_c 7.74848
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 358.11918
_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 0.84893 0.50000 0.00000 1.00000
Ho2 Ho 0.50000 0.00000 0.84893 1.00000
Ho3 Ho 0.65107 0.65107 0.65107 1.00000
Ho4 Ho 0.00000 0.84893 0.50000 1.00000
Sc1 Sc 0.50000 0.00000 0.35474 1.00000
Sc2 Sc 0.35474 0.50000 0.00000 1.00000
Sc3 Sc 0.14526 0.14526 0.14526 1.00000
Sc4 Sc 0.00000 0.35474 0.50000 1.00000
Sb1 Sb 0.36836 0.25000 0.61836 1.00000
Sb2 Sb 0.13164 0.75000 0.88164 1.00000
Sb3 Sb 0.88164 0.13164 0.75000 1.00000
Sb4 Sb 0.61836 0.36836 0.25000 1.00000
Sb5 Sb 0.75000 0.88164 0.13164 1.00000
Sb6 Sb 0.25000 0.61836 0.36836 1.00000
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