BaZr(SbPt)2
Alexandria ALEXAlex-ID: agm048587357 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_32_spg164
BaSb2Pt BaSb Zr3Sb4Pt3 Zr7Pt10
2025-04-16 19:04:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048587357).
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 agm048587357
data_agm048587357
_cell_length_a 4.55139
_cell_length_b 4.55139
_cell_length_c 8.44817
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 151.55878
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.66667 0.33333 0.77577 1.00000
Sb2 Sb 0.33333 0.66667 0.22423 1.00000
Pt1 Pt 0.66667 0.33333 0.15909 1.00000
Pt2 Pt 0.33333 0.66667 0.84091 1.00000
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