ScZn3Cu
Alexandria ALEXAlex-ID: agm003719366 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5294_spg11
Sc6Zn16Cu7 ScZn3 Sc(Zn2Cu)4
2022-04-17 16:11:41.211759
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003719366).
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 agm003719366
data_agm003719366
_cell_length_a 5.01388
_cell_length_b 6.61178
_cell_length_c 5.20102
_cell_angle_alpha 90.00099
_cell_angle_beta 90.00016
_cell_angle_gamma 68.64078
_cell_volume 160.57475
_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 0.06562 0.12025 0.05238 1.00000
Sc2 Sc 0.49497 0.84544 0.55240 1.00000
Zn1 Zn 0.96009 0.37234 0.55237 1.00000
Zn2 Zn 0.60052 0.59335 0.05238 1.00000
Zn3 Zn 0.48811 0.29301 0.79795 1.00000
Zn4 Zn 0.48812 0.29302 0.30682 1.00000
Zn5 Zn 0.07246 0.67266 0.29794 1.00000
Zn6 Zn 0.07246 0.67267 0.80682 1.00000
Cu1 Cu 0.90792 0.01942 0.55239 1.00000
Cu2 Cu 0.65268 0.94628 0.05239 1.00000
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