Mn5Be2V2Si

Alexandria ALEX

Alex-ID: agm005133607 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mn5Be2V2Si

Alex-ID

agm005133607

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

223.24

Å³

晶胞参数 a

3.0506

晶胞参数 b

8.5544

晶胞参数 c

8.5544

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

Mn5Be2V2Si

10.00 · 50.0%

4.00 · 20.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2285

eV/atom

形成能

-0.1192

eV/atom

校正后总能量

-156.3048

原始总能量

-156.3048

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2976

总磁矩

11.7944

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Mn6Be7 Mn4Be3 Mn3V2Si

计算时间

2022-07-14 15:50:01.559146

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: agm005133607).

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 agm005133607
data_agm005133607
_cell_length_a     3.05062
_cell_length_b     8.55438
_cell_length_c     8.55438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.23686
_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 0.50000 0.20735 0.06761 1.00000
  Mn2 Mn 0.50000 0.79265 0.93239 1.00000
  Mn3 Mn 0.50000 0.06761 0.79265 1.00000
  Mn4 Mn 0.50000 0.70735 0.43239 1.00000
  Mn5 Mn 0.50000 0.93239 0.20735 1.00000
  Mn6 Mn 0.50000 0.29265 0.56761 1.00000
  Mn7 Mn 0.50000 0.56761 0.70735 1.00000
  Mn8 Mn 0.50000 0.43239 0.29265 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Be1 Be 0.00000 0.12430 0.62430 1.00000
  Be2 Be 0.00000 0.87570 0.37570 1.00000
  Be3 Be 0.00000 0.62430 0.87570 1.00000
  Be4 Be 0.00000 0.37570 0.12430 1.00000
  V1 V 0.00000 0.67125 0.17125 1.00000
  V2 V 0.00000 0.32875 0.82875 1.00000
  V3 V 0.00000 0.17125 0.32875 1.00000
  V4 V 0.00000 0.82875 0.67125 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000

获取直接链接