V7Ga3Mo

Alexandria ALEX

Alex-ID: agm005999364 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

V7Ga3Mo

Alex-ID

agm005999364

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

324.51

Å³

晶胞参数 a

2.7203

晶胞参数 b

9.6887

晶胞参数 c

12.4358

α 角

90.00

β 角

90.00

γ 角

98.07

组成

元素组成（原子分数）

组成信息

化学式

V7Ga3Mo

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.3410

eV/atom

形成能

0.1489

eV/atom

校正后总能量

-164.2226

原始总能量

-164.2226

电子结构

间接带隙

0.0000

直接带隙

0.0185

费米能级态密度

18.2912

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_402_spg63

分解产物

V2Ga V3Ga2Mo3 V3Ga

计算时间

2023-08-13 04:51:53.020889

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: agm005999364).

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 agm005999364
data_agm005999364
_cell_length_a     2.72027
_cell_length_b     9.68874
_cell_length_c     12.43575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.07001
_cell_volume       324.51080
_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 0.37860 0.75720 0.75000 1.00000
  V2 V 0.62140 0.24280 0.25000 1.00000
  V3 V 0.47270 0.94541 0.41448 1.00000
  V4 V 0.52730 0.05459 0.58552 1.00000
  V5 V 0.52730 0.05459 0.91448 1.00000
  V6 V 0.47270 0.94541 0.08552 1.00000
  V7 V 0.34904 0.69807 0.38688 1.00000
  V8 V 0.65096 0.30193 0.61312 1.00000
  V9 V 0.22284 0.44568 0.42385 1.00000
  V10 V 0.77716 0.55432 0.57615 1.00000
  V11 V 0.77716 0.55432 0.92385 1.00000
  V12 V 0.22284 0.44568 0.07615 1.00000
  V13 V 0.34904 0.69807 0.11312 1.00000
  V14 V 0.65096 0.30193 0.88688 1.00000
  Ga1 Ga 0.09217 0.18434 0.42972 1.00000
  Ga2 Ga 0.90783 0.81566 0.57028 1.00000
  Ga3 Ga 0.23792 0.47584 0.75000 1.00000
  Ga4 Ga 0.76208 0.52416 0.25000 1.00000
  Ga5 Ga 0.09217 0.18434 0.07028 1.00000
  Ga6 Ga 0.90783 0.81566 0.92972 1.00000
  Mo1 Mo 0.98067 0.96134 0.25000 1.00000
  Mo2 Mo 0.01933 0.03866 0.75000 1.00000

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