MnP2O7
Alexandria ALEXAlex-ID: agm005291303 · 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_109_spg14
Mn2P4O13 Mn(PO3)3 MnO8
2024-10-09 18:31:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291303).
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 agm005291303
data_agm005291303
_cell_length_a 6.57402
_cell_length_b 4.91286
_cell_length_c 15.30169
_cell_angle_alpha 89.73268
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 494.19734
_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 0.58503 0.74936 0.63425 1.00000
Mn2 Mn 0.91497 0.74936 0.13425 1.00000
Mn3 Mn 0.08503 0.25064 0.86575 1.00000
Mn4 Mn 0.41497 0.25064 0.36575 1.00000
P1 P 0.80569 0.74468 0.92669 1.00000
P2 P 0.69431 0.74468 0.42669 1.00000
P3 P 0.40020 0.73908 0.83281 1.00000
P4 P 0.09980 0.73908 0.33283 1.00000
P5 P 0.90020 0.26092 0.66717 1.00000
P6 P 0.59980 0.26092 0.16719 1.00000
P7 P 0.30569 0.25532 0.57331 1.00000
P8 P 0.19431 0.25532 0.07331 1.00000
O1 O 0.25042 0.93558 0.87472 1.00000
O2 O 0.35428 0.95268 0.58691 1.00000
O3 O 0.24958 0.93558 0.37472 1.00000
O4 O 0.14572 0.95268 0.08691 1.00000
O5 O 0.50484 0.85250 0.75118 1.00000
O6 O 0.99516 0.85250 0.25118 1.00000
O7 O 0.56818 0.70439 0.90850 1.00000
O8 O 0.93182 0.70439 0.40850 1.00000
O9 O 0.67396 0.64243 0.52068 1.00000
O10 O 0.82604 0.64243 0.02068 1.00000
O11 O 0.80910 0.54403 0.68295 1.00000
O12 O 0.69090 0.54403 0.18295 1.00000
O13 O 0.91652 0.56305 0.86056 1.00000
O14 O 0.58348 0.56305 0.36056 1.00000
O15 O 0.41652 0.43695 0.63944 1.00000
O16 O 0.08348 0.43695 0.13944 1.00000
O17 O 0.30910 0.45597 0.81705 1.00000
O18 O 0.19090 0.45597 0.31705 1.00000
O19 O 0.17396 0.35757 0.97932 1.00000
O20 O 0.32604 0.35757 0.47932 1.00000
O21 O 0.06818 0.29561 0.59150 1.00000
O22 O 0.43182 0.29561 0.09150 1.00000
O23 O 0.00484 0.14750 0.74882 1.00000
O24 O 0.49516 0.14750 0.24882 1.00000
O25 O 0.85428 0.04732 0.91309 1.00000
O26 O 0.75042 0.06442 0.62528 1.00000
O27 O 0.64572 0.04732 0.41309 1.00000
O28 O 0.74958 0.06442 0.12528 1.00000
