Sc8CuO6
Alexandria ALEXAlex-ID: agm072003442 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_61_spg2
Sc3CuO Sc Sc2O3
2024-10-07 00:05:02.554196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072003442).
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 agm072003442
data_agm072003442
_cell_length_a 6.06610
_cell_length_b 6.06610
_cell_length_c 6.06610
_cell_angle_alpha 93.29561
_cell_angle_beta 93.29561
_cell_angle_gamma 93.29561
_cell_volume 222.06578
_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
Sc1 Sc 0.73708 0.73708 0.73708 1.00000
Sc2 Sc 0.26292 0.26292 0.26292 1.00000
Sc3 Sc 0.61712 0.87069 0.27740 1.00000
Sc4 Sc 0.87069 0.27740 0.61712 1.00000
Sc5 Sc 0.27740 0.61712 0.87069 1.00000
Sc6 Sc 0.38288 0.12931 0.72260 1.00000
Sc7 Sc 0.12931 0.72260 0.38288 1.00000
Sc8 Sc 0.72260 0.38288 0.12931 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
O1 O 0.61005 0.42101 0.80948 1.00000
O2 O 0.42101 0.80948 0.61005 1.00000
O3 O 0.80948 0.61005 0.42101 1.00000
O4 O 0.38995 0.57899 0.19052 1.00000
O5 O 0.57899 0.19052 0.38995 1.00000
O6 O 0.19052 0.38995 0.57899 1.00000
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