V7CrGa3

Alexandria ALEX

Alex-ID: agm005999616 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

V7CrGa3

Alex-ID

agm005999616

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

313.38

Å³

晶胞参数 a

2.7219

晶胞参数 b

10.2431

晶胞参数 c

11.3406

α 角

90.00

β 角

90.00

γ 角

97.64

组成

元素组成（原子分数）

组成信息

化学式

V7CrGa3

14.00 · 63.6%

2.00 · 9.1%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.3172

eV/atom

形成能

0.1330

eV/atom

校正后总能量

-162.1564

原始总能量

-162.1564

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

17.5237

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_399_spg63

分解产物

V12CrGa3 V2Cr3 V2Ga

计算时间

2023-08-13 02:17:26.023743

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: agm005999616).

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 agm005999616
data_agm005999616
_cell_length_a     2.72194
_cell_length_b     10.24308
_cell_length_c     11.34056
_cell_angle_alpha  90.00008
_cell_angle_beta   89.99943
_cell_angle_gamma  97.63535
_cell_volume       313.38337
_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 0.31281 0.62561 0.75000 1.00000
  V2 V 0.68719 0.37439 0.25000 1.00000
  V3 V 0.54047 0.08094 0.41762 1.00000
  V4 V 0.45953 0.91906 0.58238 1.00000
  V5 V 0.45953 0.91906 0.91762 1.00000
  V6 V 0.54047 0.08094 0.08238 1.00000
  V7 V 0.42342 0.84681 0.36367 1.00000
  V8 V 0.57658 0.15319 0.63633 1.00000
  V9 V 0.26992 0.53984 0.41088 1.00000
  V10 V 0.73008 0.46016 0.58912 1.00000
  V11 V 0.73008 0.46016 0.91088 1.00000
  V12 V 0.26992 0.53984 0.08912 1.00000
  V13 V 0.42339 0.84681 0.13633 1.00000
  V14 V 0.57661 0.15319 0.86367 1.00000
  Cr1 Cr 0.03957 0.07913 0.25000 1.00000
  Cr2 Cr 0.96043 0.92087 0.75000 1.00000
  Ga1 Ga 0.14621 0.29242 0.45134 1.00000
  Ga2 Ga 0.85379 0.70758 0.54866 1.00000
  Ga3 Ga 0.17008 0.34016 0.75000 1.00000
  Ga4 Ga 0.82992 0.65984 0.25000 1.00000
  Ga5 Ga 0.14621 0.29242 0.04866 1.00000
  Ga6 Ga 0.85379 0.70758 0.95134 1.00000

获取直接链接