As4Pd3Pt4
Alexandria ALEXAlex-ID: agm009014029 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_56_spg71
AsPd3 Pt As2Pt
2024-03-10 03:05:06.770066
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009014029).
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 agm009014029
data_agm009014029
_cell_length_a 13.81471
_cell_length_b 13.81471
_cell_length_c 13.81471
_cell_angle_alpha 167.66279
_cell_angle_beta 161.26848
_cell_angle_gamma 22.49083
_cell_volume 180.87374
_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
As1 As 0.68444 0.18444 0.50000 1.00000
As2 As 0.05239 0.05239 0.00000 1.00000
As3 As 0.94761 0.94761 0.00000 1.00000
As4 As 0.31556 0.81556 0.50000 1.00000
Pd1 Pd 0.13492 0.63492 0.50000 1.00000
Pd2 Pd 0.86508 0.36508 0.50000 1.00000
Pd3 Pd 0.50000 0.50000 0.00000 1.00000
Pt1 Pt 0.22738 0.22738 0.00000 1.00000
Pt2 Pt 0.40832 0.90832 0.50000 1.00000
Pt3 Pt 0.59168 0.09168 0.50000 1.00000
Pt4 Pt 0.77262 0.77262 0.00000 1.00000
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