Sc4CdIr
Alexandria ALEXAlex-ID: agm005453564 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_12_spg216
Sc44Ir7 Sc11Ir4 ScCd
2023-03-21 19:56:41.849435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005453564).
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 agm005453564
data_agm005453564
_cell_length_a 5.56314
_cell_length_b 5.56314
_cell_length_c 5.56314
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 121.74348
_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 0.88113 0.37296 0.37296 1.00000
Sc2 Sc 0.37296 0.37296 0.88113 1.00000
Sc3 Sc 0.37296 0.88113 0.37296 1.00000
Sc4 Sc 0.37296 0.37296 0.37296 1.00000
Cd1 Cd 0.75000 0.75000 0.75000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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