Mn2SbPd4
Alexandria ALEXAlex-ID: agm005993295 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2594_spg65
Sb3Pd8 Mn2SbPd5 Mn
2023-10-13 19:46:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993295).
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 agm005993295
data_agm005993295
_cell_length_a 4.52296
_cell_length_b 5.42147
_cell_length_c 5.42147
_cell_angle_alpha 113.93383
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 121.50954
_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
Mn1 Mn 0.00000 0.75582 0.24418 1.00000
Mn2 Mn 0.00000 0.24418 0.75582 1.00000
Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.00000 0.75535 0.75535 1.00000
Pd2 Pd 0.00000 0.24465 0.24465 1.00000
Pd3 Pd 0.50000 0.00000 0.50000 1.00000
Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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