Ni(PtSe2)4
Alexandria ALEXAlex-ID: agm060154733 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_11_spg216
Ni3Se2 Pt5Se4 PtSe2
2024-12-08 18:51:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060154733).
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 agm060154733
data_agm060154733
_cell_length_a 7.41140
_cell_length_b 7.41140
_cell_length_c 7.41140
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 287.86240
_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
Ni1 Ni 0.25000 0.25000 0.25000 1.00000
Pt1 Pt 0.87369 0.37892 0.87369 1.00000
Pt2 Pt 0.87369 0.87369 0.37892 1.00000
Pt3 Pt 0.37892 0.87369 0.87369 1.00000
Pt4 Pt 0.87369 0.87369 0.87369 1.00000
Se1 Se 0.63394 0.09818 0.63394 1.00000
Se2 Se 0.63394 0.63394 0.09818 1.00000
Se3 Se 0.09818 0.63394 0.63394 1.00000
Se4 Se 0.63394 0.63394 0.63394 1.00000
Se5 Se 0.11812 0.64564 0.11812 1.00000
Se6 Se 0.11812 0.11812 0.64564 1.00000
Se7 Se 0.64564 0.11812 0.11812 1.00000
Se8 Se 0.11812 0.11812 0.11812 1.00000
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