MnPO4

Alexandria ALEX

Alex-ID: agm005237255 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnPO4

Alex-ID

agm005237255

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

356.71

Å³

晶胞参数 a

9.9327

晶胞参数 b

5.0599

晶胞参数 c

8.3691

α 角

58.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnPO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0797

eV/atom

形成能

-2.3615

eV/atom

校正后总能量

-194.3258

原始总能量

-176.3657

电子结构

间接带隙

1.0887

直接带隙

1.0932

费米能级态密度

-0.0179

总磁矩

16.0000

μB

其他信息

原型 ID

ABC4_941_spg14

分解产物

MnPO4

计算时间

2023-05-10 01:00:01.537445

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237255).

文献引用

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

BibTeX

@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...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005237255
data_agm005237255
_cell_length_a     9.93273
_cell_length_b     5.05990
_cell_length_c     8.36905
_cell_angle_alpha  58.00114
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.70793
_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 0.61854 0.85265 0.43995 1.00000
  Mn2 Mn 0.11854 0.14735 0.06005 1.00000
  Mn3 Mn 0.88146 0.85265 0.93995 1.00000
  Mn4 Mn 0.38146 0.14735 0.56005 1.00000
  P1 P 0.89871 0.14745 0.23574 1.00000
  P2 P 0.39871 0.85255 0.26426 1.00000
  P3 P 0.60129 0.14745 0.73574 1.00000
  P4 P 0.10129 0.85255 0.76426 1.00000
  O1 O 0.14692 0.53297 0.80665 1.00000
  O2 O 0.04833 0.06102 0.30191 1.00000
  O3 O 0.41623 0.83172 0.46274 1.00000
  O4 O 0.30352 0.11266 0.12886 1.00000
  O5 O 0.80352 0.88734 0.37114 1.00000
  O6 O 0.91623 0.16828 0.03726 1.00000
  O7 O 0.54833 0.93898 0.19809 1.00000
  O8 O 0.64692 0.46703 0.69335 1.00000
  O9 O 0.35308 0.53297 0.30665 1.00000
  O10 O 0.45167 0.06102 0.80191 1.00000
  O11 O 0.08377 0.83172 0.96274 1.00000
  O12 O 0.19648 0.11266 0.62886 1.00000
  O13 O 0.69648 0.88734 0.87114 1.00000
  O14 O 0.58377 0.16828 0.53726 1.00000
  O15 O 0.95167 0.93898 0.69809 1.00000
  O16 O 0.85308 0.46703 0.19335 1.00000

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