V12GaAu3

Alexandria ALEX

Alex-ID: agm044182473 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

V12GaAu3

Alex-ID

agm044182473

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

228.42

Å³

晶胞参数 a

4.8553

晶胞参数 b

4.8492

晶胞参数 c

9.7017

α 角

90.00

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

V12GaAu3

12.00 · 75.0%

1.00 · 6.3%

3.00 · 18.8%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-0.0800

eV/atom

校正后总能量

-123.5642

原始总能量

-123.5642

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

26.9858

总磁矩

3.1689

μB

其他信息

原型 ID

AB3C12_4_spg47

分解产物

V12Ga3Au V7Au V3Au2

计算时间

2024-12-06 10:21:30

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: agm044182473).

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 agm044182473
data_agm044182473
_cell_length_a     4.85529
_cell_length_b     4.84917
_cell_length_c     9.70166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.41705
_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
  V1 V 0.00000 0.50000 0.37351 1.00000
  V2 V 0.00000 0.50000 0.87754 1.00000
  V3 V 0.50000 0.74816 0.00000 1.00000
  V4 V 0.50000 0.75565 0.50000 1.00000
  V5 V 0.24862 0.00000 0.25642 1.00000
  V6 V 0.24862 0.00000 0.74358 1.00000
  V7 V 0.00000 0.50000 0.12246 1.00000
  V8 V 0.00000 0.50000 0.62649 1.00000
  V9 V 0.50000 0.25184 0.00000 1.00000
  V10 V 0.50000 0.24435 0.50000 1.00000
  V11 V 0.75138 0.00000 0.25642 1.00000
  V12 V 0.75138 0.00000 0.74358 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.24939 1.00000
  Au2 Au 0.50000 0.50000 0.75061 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000

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