NaPtCl
Alexandria ALEXAlex-ID: agm003111663 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1617_spg8
Pt NaCl
2015-05-11 07:20:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003111663).
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 agm003111663
data_agm003111663
_cell_length_a 5.71309
_cell_length_b 5.02664
_cell_length_c 5.68144
_cell_angle_alpha 107.31102
_cell_angle_beta 86.15050
_cell_angle_gamma 72.69645
_cell_volume 146.53359
_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
Na1 Na 0.90544 0.67361 0.07714 1.00000
Na2 Na 0.48379 0.66137 0.64954 1.00000
Pt1 Pt 0.46531 0.29072 0.09169 1.00000
Pt2 Pt 0.35720 0.84552 0.20064 1.00000
Cl1 Cl 0.14816 0.37417 0.40678 1.00000
Cl2 Cl 0.79204 0.12671 0.76827 1.00000
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