Nb3Al3FeGe2

Alexandria ALEX

Alex-ID: agm002248596 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Nb3Al3FeGe2

Alex-ID

agm002248596

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

140.14

Å³

晶胞参数 a

3.6593

晶胞参数 b

6.6499

晶胞参数 c

6.6499

α 角

120.00

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

Nb3Al3FeGe2

3.00 · 33.3%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1016

eV/atom

形成能

-0.3298

eV/atom

校正后总能量

-62.1114

原始总能量

-62.1114

电子结构

间接带隙

0.0000

直接带隙

0.0238

费米能级态密度

4.7694

总磁矩

1.1270

μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Nb5Ge3 Al2Fe NbAl3 NbGe2

计算时间

2023-03-24 03:25:19.748941

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: agm002248596).

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 agm002248596
data_agm002248596
_cell_length_a     3.65926
_cell_length_b     6.64989
_cell_length_c     6.64989
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.13677
_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
  Nb1 Nb 0.00000 1.00000 0.60237 1.00000
  Nb2 Nb 0.00000 0.60237 1.00000 1.00000
  Nb3 Nb 0.00000 0.39763 0.39763 1.00000
  Al1 Al 0.50000 0.75952 0.75952 1.00000
  Al2 Al 0.50000 0.24048 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.24048 1.00000
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000

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