Mn3(SF)2

Alexandria ALEX

Alex-ID: agm071055151 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Mn3(SF)2

Alex-ID

agm071055151

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

742.46

Å³

晶胞参数 a

9.0551

晶胞参数 b

9.0551

晶胞参数 c

9.0551

α 角

90.00

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

Mn3(SF)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.1744

eV/atom

形成能

-1.6109

eV/atom

校正后总能量

-199.5251

原始总能量

-174.0472

电子结构

间接带隙

1.6828

直接带隙

1.7056

费米能级态密度

0.0000

总磁矩

59.9938

μB

其他信息

原型 ID

A2B2C3_2_spg96

分解产物

MnS MnF2

计算时间

2024-08-06 14:56:55.467602

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: agm071055151).

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 agm071055151
data_agm071055151
_cell_length_a     9.05505
_cell_length_b     9.05505
_cell_length_c     9.05505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       742.45999
_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 0.12500 0.26833 0.98167 1.00000
  Mn2 Mn 0.37500 0.73167 0.48167 1.00000
  Mn3 Mn 0.87500 0.76833 0.51833 1.00000
  Mn4 Mn 0.62500 0.23167 0.01833 1.00000
  Mn5 Mn 0.98167 0.12500 0.26833 1.00000
  Mn6 Mn 0.48167 0.37500 0.73167 1.00000
  Mn7 Mn 0.51833 0.87500 0.76833 1.00000
  Mn8 Mn 0.01833 0.62500 0.23167 1.00000
  Mn9 Mn 0.26833 0.98167 0.12500 1.00000
  Mn10 Mn 0.73167 0.48167 0.37500 1.00000
  Mn11 Mn 0.76833 0.51833 0.87500 1.00000
  Mn12 Mn 0.23167 0.01833 0.62500 1.00000
  S1 S 0.50213 0.50213 0.50213 1.00000
  S2 S 0.99787 0.49787 0.00213 1.00000
  S3 S 0.49787 0.00213 0.99787 1.00000
  S4 S 0.00213 0.99787 0.49787 1.00000
  S5 S 0.75213 0.25213 0.24787 1.00000
  S6 S 0.74787 0.74787 0.74787 1.00000
  S7 S 0.25213 0.24787 0.75213 1.00000
  S8 S 0.24787 0.75213 0.25213 1.00000
  F1 F 0.20340 0.20340 0.20340 1.00000
  F2 F 0.29660 0.79660 0.70340 1.00000
  F3 F 0.79660 0.70340 0.29660 1.00000
  F4 F 0.70340 0.29660 0.79660 1.00000
  F5 F 0.45340 0.95340 0.54660 1.00000
  F6 F 0.04660 0.04660 0.04660 1.00000
  F7 F 0.95340 0.54660 0.45340 1.00000
  F8 F 0.54660 0.45340 0.95340 1.00000

获取直接链接