Al3V7Ge

Alexandria ALEX

Alex-ID: agm005990655 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Al3V7Ge

Alex-ID

agm005990655

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

326.40

Å³

晶胞参数 a

2.5850

晶胞参数 b

9.0070

晶胞参数 c

14.1656

α 角

90.00

β 角

90.00

γ 角

98.25

组成

元素组成（原子分数）

组成信息

化学式

Al3V7Ge

6.00 · 27.3%

14.00 · 63.6%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.3761

eV/atom

形成能

0.1071

eV/atom

校正后总能量

-157.0121

原始总能量

-157.0121

电子结构

间接带隙

0.0000

直接带隙

0.0167

费米能级态密度

18.5885

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_171_spg63

分解产物

V13Ge3 V3Ge AlV

计算时间

2023-08-11 15:36:06.788093

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: agm005990655).

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 agm005990655
data_agm005990655
_cell_length_a     2.58499
_cell_length_b     9.00697
_cell_length_c     14.16564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.25040
_cell_volume       326.40454
_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
  Al1 Al 0.12122 0.24244 0.49109 1.00000
  Al2 Al 0.87878 0.75756 0.50891 1.00000
  Al3 Al 0.23482 0.46965 0.75000 1.00000
  Al4 Al 0.76518 0.53035 0.25000 1.00000
  Al5 Al 0.12122 0.24244 0.00891 1.00000
  Al6 Al 0.87878 0.75756 0.99109 1.00000
  V1 V 0.37770 0.75540 0.75000 1.00000
  V2 V 0.62230 0.24460 0.25000 1.00000
  V3 V 0.50060 0.00119 0.41409 1.00000
  V4 V 0.49940 0.99881 0.58591 1.00000
  V5 V 0.49940 0.99881 0.91409 1.00000
  V6 V 0.50060 0.00119 0.08591 1.00000
  V7 V 0.37788 0.75575 0.33867 1.00000
  V8 V 0.62212 0.24425 0.66133 1.00000
  V9 V 0.25689 0.51379 0.41627 1.00000
  V10 V 0.74311 0.48621 0.58373 1.00000
  V11 V 0.74311 0.48621 0.91627 1.00000
  V12 V 0.25689 0.51379 0.08373 1.00000
  V13 V 0.37788 0.75575 0.16133 1.00000
  V14 V 0.62212 0.24425 0.83867 1.00000
  Ge1 Ge 0.99342 0.98683 0.25000 1.00000
  Ge2 Ge 0.00658 0.01317 0.75000 1.00000

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