Zr2FePdPt5
Alexandria ALEXAlex-ID: agm005175987 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_231_spg140
ZrPd2Pt ZrPt3 Fe
2023-01-20 11:28:17.458980
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005175987).
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 agm005175987
data_agm005175987
_cell_length_a 7.96804
_cell_length_b 7.96804
_cell_length_c 7.73078
_cell_angle_alpha 121.02054
_cell_angle_beta 121.02054
_cell_angle_gamma 90.00000
_cell_volume 336.07610
_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
Zr1 Zr 0.12030 0.37970 0.00000 1.00000
Zr2 Zr 0.62030 0.12030 0.00000 1.00000
Zr3 Zr 0.37970 0.87970 1.00000 1.00000
Zr4 Zr 0.87970 0.62030 0.00000 1.00000
Fe1 Fe 0.25000 0.25000 0.50000 1.00000
Fe2 Fe 0.75000 0.75000 0.50000 1.00000
Pd1 Pd 0.25000 0.75000 0.50000 1.00000
Pd2 Pd 0.75000 0.25000 0.50000 1.00000
Pt1 Pt 0.93497 0.43497 0.27029 1.00000
Pt2 Pt 0.66468 0.16468 0.72971 1.00000
Pt3 Pt 0.06503 0.56503 0.72971 1.00000
Pt4 Pt 0.16468 0.06503 0.72971 1.00000
Pt5 Pt 0.56503 0.66468 0.72971 1.00000
Pt6 Pt 0.83532 0.93497 0.27029 1.00000
Pt7 Pt 0.43497 0.33532 0.27029 1.00000
Pt8 Pt 0.33532 0.83532 0.27029 1.00000
Pt9 Pt 0.50000 0.50000 0.00000 1.00000
Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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