MnP2O7
Alexandria ALEXAlex-ID: agm005254183 · 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
AB2C7_71_spg14
Mn2P4O13 Mn(PO3)3 MnO8
2024-10-09 19:43:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254183).
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 agm005254183
data_agm005254183
_cell_length_a 4.90655
_cell_length_b 8.46090
_cell_length_c 13.53912
_cell_angle_alpha 65.57729
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 511.76786
_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 0.24867 0.74237 0.51290 1.00000
Mn2 Mn 0.74867 0.25763 0.98710 1.00000
Mn3 Mn 0.25133 0.74237 0.01290 1.00000
Mn4 Mn 0.75133 0.25763 0.48710 1.00000
P1 P 0.74885 0.83990 0.62849 1.00000
P2 P 0.25336 0.32729 0.11874 1.00000
P3 P 0.24885 0.16010 0.87151 1.00000
P4 P 0.24664 0.32729 0.61874 1.00000
P5 P 0.75336 0.67271 0.38126 1.00000
P6 P 0.75115 0.83990 0.12849 1.00000
P7 P 0.74664 0.67271 0.88126 1.00000
P8 P 0.25115 0.16010 0.37151 1.00000
O1 O 0.44648 0.82047 0.60690 1.00000
O2 O 0.93565 0.71367 0.60546 1.00000
O3 O 0.85075 0.49357 0.89594 1.00000
O4 O 0.55228 0.33158 0.08418 1.00000
O5 O 0.23787 0.20699 0.24502 1.00000
O6 O 0.14249 0.97409 0.42171 1.00000
O7 O 0.07132 0.22985 0.07090 1.00000
O8 O 0.35075 0.50643 0.60406 1.00000
O9 O 0.43565 0.28633 0.89454 1.00000
O10 O 0.94648 0.17953 0.89310 1.00000
O11 O 0.57132 0.77015 0.42910 1.00000
O12 O 0.64249 0.02591 0.07829 1.00000
O13 O 0.73787 0.79301 0.25498 1.00000
O14 O 0.94772 0.33158 0.58418 1.00000
O15 O 0.05228 0.66842 0.41582 1.00000
O16 O 0.26213 0.20699 0.74502 1.00000
O17 O 0.35751 0.97409 0.92171 1.00000
O18 O 0.42868 0.22985 0.57090 1.00000
O19 O 0.05352 0.82047 0.10690 1.00000
O20 O 0.56435 0.71367 0.10546 1.00000
O21 O 0.64925 0.49357 0.39594 1.00000
O22 O 0.92868 0.77015 0.92910 1.00000
O23 O 0.85751 0.02591 0.57829 1.00000
O24 O 0.76213 0.79301 0.75498 1.00000
O25 O 0.44772 0.66842 0.91582 1.00000
O26 O 0.14925 0.50643 0.10406 1.00000
O27 O 0.06435 0.28633 0.39454 1.00000
O28 O 0.55352 0.17953 0.39310 1.00000
