MnP2O7
Alexandria ALEXAlex-ID: agm005255404 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_150_spg2
Mn2P4O13 Mn(PO3)3 MnO8
2023-05-08 15:01:21.872418
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255404).
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 agm005255404
data_agm005255404
_cell_length_a 5.15503
_cell_length_b 6.28273
_cell_length_c 9.05552
_cell_angle_alpha 98.24460
_cell_angle_beta 102.48711
_cell_angle_gamma 103.59483
_cell_volume 272.43481
_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 0.27600 0.77380 0.37058 1.00000
Mn2 Mn 0.72400 0.22620 0.62942 1.00000
P1 P 0.12386 0.24422 0.37668 1.00000
P2 P 0.25723 0.14398 0.84524 1.00000
P3 P 0.74277 0.85602 0.15476 1.00000
P4 P 0.87614 0.75578 0.62332 1.00000
O1 O 0.28475 0.46735 0.35284 1.00000
O2 O 0.33585 0.10513 0.41659 1.00000
O3 O 0.46100 0.19025 0.74818 1.00000
O4 O 0.96405 0.72711 0.18189 1.00000
O5 O 0.62320 0.81175 0.98228 1.00000
O6 O 0.03345 0.73501 0.50083 1.00000
O7 O 0.08747 0.87971 0.78515 1.00000
O8 O 0.91253 0.12029 0.21485 1.00000
O9 O 0.96655 0.26499 0.49917 1.00000
O10 O 0.37680 0.18825 0.01772 1.00000
O11 O 0.03595 0.27289 0.81811 1.00000
O12 O 0.53900 0.80975 0.25182 1.00000
O13 O 0.66415 0.89487 0.58341 1.00000
O14 O 0.71525 0.53265 0.64716 1.00000
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