Ho3ScPb3
Alexandria ALEXAlex-ID: agm003545502 · 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
AB3C3_316_spg12
Ho4Sc2Pb5 Ho3Sc2Pb3 Ho5Pb3
2022-04-04 07:56:38.470636
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545502).
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 agm003545502
data_agm003545502
_cell_length_a 8.39752
_cell_length_b 8.39752
_cell_length_c 6.87889
_cell_angle_alpha 91.30974
_cell_angle_beta 91.30974
_cell_angle_gamma 113.70295
_cell_volume 443.77836
_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 0.56815 0.56815 0.26848 1.00000
Ho2 Ho 0.15490 0.84510 0.50000 1.00000
Ho3 Ho 0.84510 0.15490 0.50000 1.00000
Ho4 Ho 0.19846 0.80154 0.00000 1.00000
Ho5 Ho 0.80154 0.19846 0.00000 1.00000
Ho6 Ho 0.43185 0.43185 0.73152 1.00000
Sc1 Sc 0.79548 0.79548 0.78590 1.00000
Sc2 Sc 0.20452 0.20452 0.21410 1.00000
Pb1 Pb 0.88886 0.88886 0.21258 1.00000
Pb2 Pb 0.85940 0.49587 0.70883 1.00000
Pb3 Pb 0.49587 0.85940 0.70883 1.00000
Pb4 Pb 0.14060 0.50413 0.29117 1.00000
Pb5 Pb 0.50413 0.14060 0.29117 1.00000
Pb6 Pb 0.11114 0.11114 0.78742 1.00000
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