Sc6Ni3IrPd2
Alexandria ALEXAlex-ID: agm040291992 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_208_spg12
Sc6Ni2IrPd3 Sc8Ni4Ir3Pd ScNi
2025-03-02 02:55:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040291992).
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 agm040291992
data_agm040291992
_cell_length_a 7.93986
_cell_length_b 7.93986
_cell_length_c 7.93986
_cell_angle_alpha 146.45273
_cell_angle_beta 132.10653
_cell_angle_gamma 59.73890
_cell_volume 203.37053
_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 0.08833 0.83572 0.25261 1.00000
Sc2 Sc 0.41689 0.16428 0.25261 1.00000
Sc3 Sc 0.91167 0.16428 0.74739 1.00000
Sc4 Sc 0.74563 0.50000 0.24563 1.00000
Sc5 Sc 0.25437 0.50000 0.75437 1.00000
Sc6 Sc 0.58311 0.83572 0.74739 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.33591 0.33591 0.00000 1.00000
Ni3 Ni 0.66409 0.66409 0.00000 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Pd1 Pd 0.83214 0.33214 0.50000 1.00000
Pd2 Pd 0.16786 0.66786 0.50000 1.00000
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