MnFe2(PO9)2

Alexandria ALEX

Alex-ID: agm005248326 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnFe2(PO9)2

Alex-ID

agm005248326

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

346.64

Å³

晶胞参数 a

5.3318

晶胞参数 b

7.4677

晶胞参数 c

9.8158

α 角

102.18

β 角

102.45

γ 角

107.89

组成

元素组成（原子分数）

组成信息

化学式

MnFe2(PO9)2

1.00 · 4.3%

2.00 · 8.7%

18.00 · 78.3%

能量与稳定性

凸包上方能量

0.3764

eV/atom

形成能

-1.2583

eV/atom

校正后总能量

-155.1044

原始总能量

-135.3164

电子结构

间接带隙

0.1902

直接带隙

0.1958

费米能级态密度

6.4289

总磁矩

12.8955

μB

其他信息

原型 ID

AB2C2D18_13_spg2

分解产物

MnO2 FePO6 MnO8

计算时间

2023-05-09 18:47:13.918000

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: agm005248326).

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 agm005248326
data_agm005248326
_cell_length_a     5.33178
_cell_length_b     7.46770
_cell_length_c     9.81576
_cell_angle_alpha  102.17859
_cell_angle_beta   102.45278
_cell_angle_gamma  107.89048
_cell_volume       346.64251
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.01141 0.89918 0.67373 1.00000
  P2 P 0.98859 0.10082 0.32627 1.00000
  O1 O 0.80661 0.00966 0.66456 1.00000
  O2 O 0.19339 0.99034 0.33544 1.00000
  O3 O 0.86338 0.68187 0.57586 1.00000
  O4 O 0.13662 0.31813 0.42414 1.00000
  O5 O 0.11437 0.90206 0.83638 1.00000
  O6 O 0.88563 0.09794 0.16362 1.00000
  O7 O 0.73807 0.00146 0.37106 1.00000
  O8 O 0.26193 0.99854 0.62894 1.00000
  O9 O 0.62564 0.30569 0.55790 1.00000
  O10 O 0.37436 0.69431 0.44210 1.00000
  O11 O 0.92012 0.54725 0.24899 1.00000
  O12 O 0.07988 0.45275 0.75101 1.00000
  O13 O 0.19986 0.26751 0.03004 1.00000
  O14 O 0.80014 0.73249 0.96996 1.00000
  O15 O 0.23120 0.90082 0.10815 1.00000
  O16 O 0.76880 0.09918 0.89185 1.00000
  O17 O 0.83353 0.40782 0.73683 1.00000
  O18 O 0.16647 0.59218 0.26317 1.00000

获取直接链接