MnPO3
Alexandria ALEXAlex-ID: agm005752497 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6205_spg12
Mn2P2O7 MnP
2023-07-05 06:36:35.096193
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752497).
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 agm005752497
data_agm005752497
_cell_length_a 3.33442
_cell_length_b 6.23592
_cell_length_c 5.89860
_cell_angle_alpha 98.56189
_cell_angle_beta 89.99999
_cell_angle_gamma 105.50702
_cell_volume 116.76684
_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 0.63156 0.26312 0.83108 1.00000
Mn2 Mn 0.36844 0.73688 0.16892 1.00000
P1 P 0.88445 0.76890 0.66235 1.00000
P2 P 0.11555 0.23110 0.33765 1.00000
O1 O 0.36346 0.72692 0.55230 1.00000
O2 O 0.63654 0.27308 0.44770 1.00000
O3 O 0.81689 0.63378 0.87618 1.00000
O4 O 0.18311 0.36622 0.12382 1.00000
O5 O 0.01337 0.02673 0.76629 1.00000
O6 O 0.98663 0.97327 0.23371 1.00000
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