Mn2P6O17
Alexandria ALEXAlex-ID: agm007936596 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C17_2_spg14
MnP4O11 Mn(PO3)2
2025-01-02 23:52:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007936596).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007936596
data_agm007936596
_cell_length_a 5.52529
_cell_length_b 18.15686
_cell_length_c 7.60673
_cell_angle_alpha 90.00000
_cell_angle_beta 111.55193
_cell_angle_gamma 90.00000
_cell_volume 709.76788
_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 0.09978 0.92826 0.35856 1.00000
Mn2 Mn 0.90022 0.42826 0.14144 1.00000
Mn3 Mn 0.90022 0.07174 0.64144 1.00000
Mn4 Mn 0.09978 0.57174 0.85856 1.00000
P1 P 0.48694 0.97137 0.80048 1.00000
P2 P 0.51306 0.47137 0.69952 1.00000
P3 P 0.51306 0.02863 0.19952 1.00000
P4 P 0.48694 0.52863 0.30048 1.00000
P5 P 0.74397 0.83361 0.92262 1.00000
P6 P 0.25603 0.33361 0.57738 1.00000
P7 P 0.25603 0.16639 0.07738 1.00000
P8 P 0.74397 0.66639 0.42262 1.00000
P9 P 0.70288 0.82407 0.52084 1.00000
P10 P 0.29712 0.32407 0.97916 1.00000
P11 P 0.29712 0.17593 0.47916 1.00000
P12 P 0.70288 0.67593 0.02084 1.00000
O1 O 0.22186 0.98851 0.65532 1.00000
O2 O 0.77814 0.48851 0.84468 1.00000
O3 O 0.77814 0.01149 0.34468 1.00000
O4 O 0.22186 0.51149 0.15532 1.00000
O5 O 0.72681 0.99220 0.76622 1.00000
O6 O 0.27319 0.49220 0.73378 1.00000
O7 O 0.27319 0.00780 0.23378 1.00000
O8 O 0.72681 0.50780 0.26622 1.00000
O9 O 0.50000 0.00000 0.00000 1.00000
O10 O 0.50000 0.50000 0.50000 1.00000
O11 O 0.48967 0.88281 0.84055 1.00000
O12 O 0.51033 0.38281 0.65945 1.00000
O13 O 0.51033 0.11719 0.15945 1.00000
O14 O 0.48967 0.61719 0.34055 1.00000
O15 O 0.95648 0.86530 0.08565 1.00000
O16 O 0.04352 0.36530 0.41435 1.00000
O17 O 0.61421 0.76130 0.96333 1.00000
O18 O 0.38579 0.26130 0.53667 1.00000
O19 O 0.38579 0.23870 0.03667 1.00000
O20 O 0.61421 0.73870 0.46333 1.00000
O21 O 0.91993 0.65737 0.95756 1.00000
O22 O 0.08007 0.15737 0.54244 1.00000
O23 O 0.08007 0.34263 0.04244 1.00000
O24 O 0.91993 0.84263 0.45756 1.00000
O25 O 0.45951 0.63224 0.96319 1.00000
O26 O 0.54049 0.13224 0.53681 1.00000
O27 O 0.54049 0.36776 0.03681 1.00000
O28 O 0.45951 0.86776 0.46319 1.00000
O29 O 0.83257 0.68402 0.25182 1.00000
O30 O 0.16743 0.18402 0.24818 1.00000
O31 O 0.16743 0.31598 0.74818 1.00000
O32 O 0.83257 0.81598 0.75182 1.00000
O33 O 0.95648 0.63470 0.58565 1.00000
O34 O 0.04352 0.13470 0.91435 1.00000
