CaAc(AsPt2)2
Alexandria ALEXAlex-ID: agm004772425 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_350_spg123
CaAsPt AcAsPt AcPt5 As2Pt
2022-07-18 00:59:12.101994
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004772425).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004772425
data_agm004772425
_cell_length_a 4.71404
_cell_length_b 4.71404
_cell_length_c 8.28332
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 184.07350
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.00000 0.00000 0.50000 1.00000
As1 As 0.50000 0.50000 0.31362 1.00000
As2 As 0.50000 0.50000 0.68638 1.00000
Pt1 Pt 0.00000 0.50000 0.23096 1.00000
Pt2 Pt 0.50000 0.00000 0.76904 1.00000
Pt3 Pt 0.50000 0.00000 0.23096 1.00000
Pt4 Pt 0.00000 0.50000 0.76904 1.00000
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