MnPCO4
Alexandria ALEXAlex-ID: agm005282878 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_380_spg33
Mn2P2O7 C CO2
2023-05-11 07:06:20.959553
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282878).
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 agm005282878
data_agm005282878
_cell_length_a 5.81678
_cell_length_b 8.82818
_cell_length_c 9.49714
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 487.69295
_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 0.60398 0.18831 0.73653 1.00000
Mn2 Mn 0.39602 0.68831 0.26347 1.00000
Mn3 Mn 0.10398 0.68831 0.76347 1.00000
Mn4 Mn 0.89602 0.18831 0.23653 1.00000
P1 P 0.44771 0.90369 0.54055 1.00000
P2 P 0.55229 0.40369 0.45945 1.00000
P3 P 0.94771 0.40369 0.95945 1.00000
P4 P 0.05229 0.90369 0.04055 1.00000
C1 C 0.78540 0.54842 0.49698 1.00000
C2 C 0.21460 0.04842 0.50302 1.00000
C3 C 0.28540 0.04842 0.00302 1.00000
C4 C 0.71460 0.54842 0.99698 1.00000
O1 O 0.32220 0.78502 0.62777 1.00000
O2 O 0.67780 0.28502 0.37223 1.00000
O3 O 0.82220 0.28502 0.87223 1.00000
O4 O 0.17780 0.78502 0.12777 1.00000
O5 O 0.46559 0.34387 0.60073 1.00000
O6 O 0.53441 0.84387 0.39927 1.00000
O7 O 0.96559 0.84387 0.89927 1.00000
O8 O 0.03441 0.34387 0.10073 1.00000
O9 O 0.85259 0.58899 0.61064 1.00000
O10 O 0.14741 0.08899 0.38936 1.00000
O11 O 0.35259 0.08899 0.88936 1.00000
O12 O 0.64741 0.58899 0.11064 1.00000
O13 O 0.62705 0.99500 0.62084 1.00000
O14 O 0.37295 0.49500 0.37916 1.00000
O15 O 0.12705 0.49500 0.87916 1.00000
O16 O 0.87295 0.99500 0.12084 1.00000
