Pa2Fe(SiNi4)3
Alexandria ALEXAlex-ID: agm004496331 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_106_spg166
Si12Ni31 PaSi2Ni9 PaSiNi4 Fe
2022-06-21 00:23:03.013079
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004496331).
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 agm004496331
data_agm004496331
_cell_length_a 6.25883
_cell_length_b 6.25883
_cell_length_c 6.25883
_cell_angle_alpha 83.39309
_cell_angle_beta 83.39309
_cell_angle_gamma 83.39309
_cell_volume 240.63974
_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
Pa1 Pa 0.66783 0.66783 0.66783 1.00000
Pa2 Pa 0.33217 0.33217 0.33217 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.00000 1.00000
Si3 Si 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.38753 0.38753 0.90478 1.00000
Ni2 Ni 0.80501 0.80501 0.29849 1.00000
Ni3 Ni 0.29849 0.80501 0.80501 1.00000
Ni4 Ni 0.90478 0.38753 0.38753 1.00000
Ni5 Ni 0.80501 0.29849 0.80501 1.00000
Ni6 Ni 0.38753 0.90478 0.38753 1.00000
Ni7 Ni 0.61247 0.61247 0.09522 1.00000
Ni8 Ni 0.19499 0.19499 0.70151 1.00000
Ni9 Ni 0.70151 0.19499 0.19499 1.00000
Ni10 Ni 0.09522 0.61247 0.61247 1.00000
Ni11 Ni 0.19499 0.70151 0.19499 1.00000
Ni12 Ni 0.61247 0.09522 0.61247 1.00000
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