NaMnWO6
Alexandria ALEXAlex-ID: agm005102011 · 空间群: P4_2nm (#102)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_13_spg102
NaMn8O16 Na2W2O7 Na2W4O13 NaO4
2022-08-09 16:38:38.785266
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102011).
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 agm005102011
data_agm005102011
_cell_length_a 4.81118
_cell_length_b 4.81118
_cell_length_c 9.19308
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 212.79638
_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 0.50000 0.50000 0.50374 1.00000
Na2 Na 0.00000 0.00000 0.00374 1.00000
Mn1 Mn 0.50000 0.50000 0.83536 1.00000
Mn2 Mn 0.00000 0.00000 0.33536 1.00000
W1 W 0.50000 0.50000 0.16761 1.00000
W2 W 0.00000 0.00000 0.66761 1.00000
O1 O 0.17343 0.82657 0.49843 1.00000
O2 O 0.82657 0.17343 0.49843 1.00000
O3 O 0.32657 0.32657 0.99843 1.00000
O4 O 0.67343 0.67343 0.99843 1.00000
O5 O 0.21683 0.78317 0.19457 1.00000
O6 O 0.78317 0.21683 0.19457 1.00000
O7 O 0.28317 0.28317 0.69457 1.00000
O8 O 0.71683 0.71683 0.69457 1.00000
O9 O 0.77982 0.22018 0.80365 1.00000
O10 O 0.22018 0.77982 0.80365 1.00000
O11 O 0.72018 0.72018 0.30365 1.00000
O12 O 0.27982 0.27982 0.30365 1.00000
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