导航

HEAS Data Platform · 材料科学计算数据库

Mg6VFe

Alexandria ALEX

Alex-ID: agm005280116 · 空间群: Amm2 (#38)

基础信息

化学式
Mg6VFe
Alex-ID
agm005280116
元素数
3
位点数
8
空间群
Amm2 (#38)
晶系
orthorhombic
体积
156.14
ų
晶胞参数 a
6.0339
Å
晶胞参数 b
6.0339
Å
晶胞参数 c
4.8533
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.92
°

组成

元素组成(原子分数)
组成信息
化学式
Mg6VFe
Mg
6.00 · 75.0%
V
1.00 · 12.5%
Fe
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3310
eV/atom
形成能
0.2946
eV/atom
校正后总能量
-24.7921
eV
原始总能量
-24.7921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.5944
总磁矩
5.4702
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

V5Fe3 VFe3 Mg

计算时间

2023-05-07 07:34:41.923956

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: agm005280116).

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 agm005280116
data_agm005280116
_cell_length_a     6.03395
_cell_length_b     6.03395
_cell_length_c     4.85331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.91613
_cell_volume       156.13970
_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
  Mg1 Mg 0.83727 0.66636 0.50000 1.00000
  Mg2 Mg 0.33364 0.16273 0.50000 1.00000
  Mg3 Mg 0.66219 0.84731 0.00000 1.00000
  Mg4 Mg 0.15269 0.33781 0.00000 1.00000
  Mg5 Mg 0.66957 0.33043 0.00000 1.00000
  Mg6 Mg 0.17007 0.82993 0.00000 1.00000
  V1 V 0.33777 0.66223 0.50000 1.00000
  Fe1 Fe 0.83681 0.16319 0.50000 1.00000
获取直接链接