Na3MnNiPtO6
Alexandria ALEXAlex-ID: agm010957799 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E6_14_spg8
Na5MnNi2(PtO5)2 NaMnO2
2024-12-05 23:56:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010957799).
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 agm010957799
data_agm010957799
_cell_length_a 8.15378
_cell_length_b 8.15378
_cell_length_c 5.62309
_cell_angle_alpha 72.23609
_cell_angle_beta 107.76391
_cell_angle_gamma 157.73349
_cell_volume 134.63374
_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 0.66321 0.33679 0.99833 1.00000
Na2 Na 0.00192 0.99808 0.01048 1.00000
Na3 Na 0.33161 0.66839 0.99103 1.00000
Mn1 Mn 0.50519 0.49481 0.49842 1.00000
Ni1 Ni 0.16376 0.83624 0.51411 1.00000
Pt1 Pt 0.83279 0.16721 0.49318 1.00000
O1 O 0.07495 0.92505 0.71832 1.00000
O2 O 0.41072 0.58928 0.68036 1.00000
O3 O 0.74738 0.25262 0.70299 1.00000
O4 O 0.91926 0.08074 0.28296 1.00000
O5 O 0.25788 0.74212 0.30597 1.00000
O6 O 0.58276 0.41724 0.30384 1.00000
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