导航

HEAS Data Platform · 材料科学计算数据库

Mn2V2Au3

Alexandria ALEX

Alex-ID: agm010054979 · 空间群: C2/m (#12)

基础信息

化学式
Mn2V2Au3
Alex-ID
agm010054979
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
103.80
ų
晶胞参数 a
4.8976
Å
晶胞参数 b
4.8976
Å
晶胞参数 c
7.7121
Å
α 角
90.85
°
β 角
90.85
°
γ 角
34.14
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2V2Au3
Mn
2.00 · 28.6%
V
2.00 · 28.6%
Au
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
0.0158
eV/atom
校正后总能量
-46.2980
eV
原始总能量
-46.2980
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
5.6044
总磁矩
0.1384
μB

其他信息

原型 ID

A2B2C3_23_spg12

分解产物

Mn3V4 MnAu4 Au

计算时间

2024-06-02 00:58:11.804707

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: agm010054979).

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 agm010054979
data_agm010054979
_cell_length_a     4.89759
_cell_length_b     4.89759
_cell_length_c     7.71208
_cell_angle_alpha  90.84875
_cell_angle_beta   90.84875
_cell_angle_gamma  34.13898
_cell_volume       103.80168
_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 0.14362 0.14362 0.52039 1.00000
  Mn2 Mn 0.85638 0.85638 0.47961 1.00000
  V1 V 0.54917 0.54917 0.32537 1.00000
  V2 V 0.45083 0.45083 0.67463 1.00000
  Au1 Au 0.27183 0.27183 0.17723 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.72817 0.72817 0.82277 1.00000
获取直接链接