导航

HEAS Data Platform · 材料科学计算数据库

V6CrGa

Alexandria ALEX

Alex-ID: agm005750190 · 空间群: Amm2 (#38)

基础信息

化学式
V6CrGa
Alex-ID
agm005750190
元素数
3
位点数
8
空间群
Amm2 (#38)
晶系
orthorhombic
体积
106.03
ų
晶胞参数 a
4.1792
Å
晶胞参数 b
5.1871
Å
晶胞参数 c
5.1871
Å
α 角
109.45
°
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
V6CrGa
V
6.00 · 75.0%
Cr
1.00 · 12.5%
Ga
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0447
eV/atom
形成能
-0.0791
eV/atom
校正后总能量
-67.9973
eV
原始总能量
-67.9973
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1904
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_153_spg38

分解产物

V5Cr3 V13Ga3

计算时间

2023-07-25 06:41:13.022199

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: agm005750190).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005750190
data_agm005750190
_cell_length_a     4.17916
_cell_length_b     5.18709
_cell_length_c     5.18709
_cell_angle_alpha  109.44586
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.02991
_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 0.13113 0.37976 1.00000
  V2 V 0.00000 0.62024 0.86887 1.00000
  V3 V 0.00000 0.62582 0.37418 1.00000
  V4 V 0.50000 0.39276 0.14265 1.00000
  V5 V 0.50000 0.85735 0.60724 1.00000
  V6 V 0.50000 0.88076 0.11924 1.00000
  Cr1 Cr 0.50000 0.36865 0.63135 1.00000
  Ga1 Ga 0.00000 0.12298 0.87702 1.00000
获取直接链接