Na2MnPO5F2

Alexandria ALEX

Alex-ID: agm005286000 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Na2MnPO5F2

Alex-ID

agm005286000

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

278.55

Å³

晶胞参数 a

8.8324

晶胞参数 b

5.2628

晶胞参数 c

6.0113

α 角

85.47

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

Na2MnPO5F2

4.00 · 18.2%

2.00 · 9.1%

10.00 · 45.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1939

eV/atom

形成能

-2.2756

eV/atom

校正后总能量

-139.7635

原始总能量

-129.3789

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

7.4403

总磁矩

11.4755

μB

其他信息

原型 ID

ABC2D2E5_19_spg11

分解产物

Na3Mn2(PO4)3 Na4Mn2P2O7F6 NaMn8O16 NaO2F Na5MnP2(O4F)2

计算时间

2023-05-09 05:46:06.056545

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: agm005286000).

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 agm005286000
data_agm005286000
_cell_length_a     8.83239
_cell_length_b     5.26278
_cell_length_c     6.01129
_cell_angle_alpha  85.47377
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.55087
_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
  Na1 Na 0.75000 0.96195 0.53599 1.00000
  Na2 Na 0.25000 0.03805 0.46401 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  P1 P 0.75000 0.51058 0.93002 1.00000
  P2 P 0.25000 0.48942 0.06998 1.00000
  O1 O 0.89256 0.65255 0.84661 1.00000
  O2 O 0.10744 0.34745 0.15339 1.00000
  O3 O 0.39256 0.34745 0.15339 1.00000
  O4 O 0.60744 0.65255 0.84661 1.00000
  O5 O 0.75000 0.22065 0.92782 1.00000
  O6 O 0.25000 0.77935 0.07218 1.00000
  O7 O 0.75000 0.57518 0.20841 1.00000
  O8 O 0.25000 0.42482 0.79159 1.00000
  O9 O 0.75000 0.37964 0.36923 1.00000
  O10 O 0.25000 0.62036 0.63077 1.00000
  F1 F 0.03434 0.11661 0.68308 1.00000
  F2 F 0.96566 0.88339 0.31692 1.00000
  F3 F 0.53434 0.88339 0.31692 1.00000
  F4 F 0.46566 0.11661 0.68308 1.00000

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