Mn2NiO14
Alexandria ALEXAlex-ID: agm005289709 · 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
AB2C14_13_spg8
MnO2 MnO8 NiO8
2023-05-07 15:03:49.576593
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289709).
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 agm005289709
data_agm005289709
_cell_length_a 8.08935
_cell_length_b 8.08935
_cell_length_c 4.41498
_cell_angle_alpha 88.38728
_cell_angle_beta 88.38728
_cell_angle_gamma 58.70211
_cell_volume 246.73475
_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
Mn1 Mn 0.35629 0.35629 0.46016 1.00000
Mn2 Mn 0.65351 0.65351 0.03177 1.00000
Ni1 Ni 0.99292 0.99292 0.74721 1.00000
O1 O 0.30834 0.30834 0.13331 1.00000
O2 O 0.47315 0.47315 0.41706 1.00000
O3 O 0.48820 0.15614 0.64303 1.00000
O4 O 0.15614 0.48820 0.64303 1.00000
O5 O 0.70889 0.70889 0.70802 1.00000
O6 O 0.53774 0.53774 0.97058 1.00000
O7 O 0.51603 0.84831 0.21625 1.00000
O8 O 0.84831 0.51603 0.21625 1.00000
O9 O 0.08888 0.08888 0.02921 1.00000
O10 O 0.10192 0.79598 0.03958 1.00000
O11 O 0.79598 0.10192 0.03958 1.00000
O12 O 0.89777 0.89777 0.46135 1.00000
O13 O 0.88742 0.18851 0.45086 1.00000
O14 O 0.18851 0.88742 0.45086 1.00000
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