导航

HEAS Data Platform · 材料科学计算数据库

Mn2Al8V

Alexandria ALEX

Alex-ID: agm003533484 · 空间群: C2/m (#12)

基础信息

化学式
Mn2Al8V
Alex-ID
agm003533484
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
176.86
ų
晶胞参数 a
4.2388
Å
晶胞参数 b
4.9806
Å
晶胞参数 c
8.8405
Å
α 角
102.19
°
β 角
103.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Al8V
Mn
2.00 · 18.2%
Al
8.00 · 72.7%
V
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2790
eV/atom
形成能
-0.0009
eV/atom
校正后总能量
-57.4317
eV
原始总能量
-57.4316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0148
eV
费米能级态密度
6.9342
总磁矩
5.3479
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Mn2AlV Mn4Al11 Al3V

计算时间

2022-03-13 16:36:08.259088

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: agm003533484).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003533484
data_agm003533484
_cell_length_a     4.23878
_cell_length_b     4.98059
_cell_length_c     8.84048
_cell_angle_alpha  102.18736
_cell_angle_beta   103.87102
_cell_angle_gamma  90.00000
_cell_volume       176.85839
_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 0.79967 0.16957 0.59934 1.00000
  Mn2 Mn 0.20033 0.83043 0.40066 1.00000
  Al1 Al 0.41592 0.48295 0.83183 1.00000
  Al2 Al 0.65321 0.06927 0.30643 1.00000
  Al3 Al 0.75953 0.65260 0.51906 1.00000
  Al4 Al 0.94627 0.17299 0.89254 1.00000
  Al5 Al 0.24047 0.34740 0.48094 1.00000
  Al6 Al 0.34679 0.93073 0.69357 1.00000
  Al7 Al 0.58408 0.51705 0.16817 1.00000
  Al8 Al 0.05373 0.82701 0.10746 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
获取直接链接