Zr7Sc3Pt4
Alexandria ALEXAlex-ID: agm010053488 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_31_spg12
Sc2Pt Zr2Pt Zr
2024-04-06 14:58:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010053488).
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 agm010053488
data_agm010053488
_cell_length_a 8.76571
_cell_length_b 8.76571
_cell_length_c 11.41568
_cell_angle_alpha 62.26412
_cell_angle_beta 62.26412
_cell_angle_gamma 23.31306
_cell_volume 305.43978
_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 0.32069 0.32069 0.53561 1.00000
Zr2 Zr 0.50169 0.50169 0.76405 1.00000
Zr3 Zr 0.83190 0.83190 0.93681 1.00000
Zr4 Zr 0.67931 0.67931 0.46439 1.00000
Zr5 Zr 0.16810 0.16810 0.06319 1.00000
Zr6 Zr 0.00000 0.00000 0.00000 1.00000
Zr7 Zr 0.49831 0.49831 0.23595 1.00000
Sc1 Sc 0.31084 0.31084 0.18578 1.00000
Sc2 Sc 0.68916 0.68916 0.81422 1.00000
Sc3 Sc 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.65937 0.65937 0.24760 1.00000
Pt2 Pt 0.34063 0.34063 0.75240 1.00000
Pt3 Pt 0.86414 0.86414 0.33210 1.00000
Pt4 Pt 0.13586 0.13586 0.66790 1.00000
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