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V3Ga4Co9

Alexandria ALEX

Alex-ID: agm008340539 · 空间群: R-3m (#166)

基础信息

化学式
V3Ga4Co9
Alex-ID
agm008340539
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
189.13
ų
晶胞参数 a
13.4556
Å
晶胞参数 b
13.4556
Å
晶胞参数 c
13.4556
Å
α 角
17.35
°
β 角
17.35
°
γ 角
17.35
°

组成

元素组成(原子分数)
组成信息
化学式
V3Ga4Co9
V
3.00 · 18.8%
Ga
4.00 · 25.0%
Co
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0221
eV/atom
形成能
-0.2352
eV/atom
校正后总能量
-107.3509
eV
原始总能量
-107.3509
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
9.7089
总磁矩
9.1659
μB

其他信息

原型 ID

A3B4C9_4_spg166

分解产物

VGa3Co4 VGaCo2 VCo3

计算时间

2024-11-26 16:57:20.417656

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: agm008340539).

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 agm008340539
data_agm008340539
_cell_length_a     13.45556
_cell_length_b     13.45556
_cell_length_c     13.45556
_cell_angle_alpha  17.35374
_cell_angle_beta   17.35374
_cell_angle_gamma  17.35374
_cell_volume       189.13073
_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 0.74924 0.74924 0.74924 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.25076 0.25076 0.25076 1.00000
  Ga1 Ga 0.12495 0.12495 0.12495 1.00000
  Ga2 Ga 0.87505 0.87505 0.87505 1.00000
  Ga3 Ga 0.62566 0.62566 0.62566 1.00000
  Ga4 Ga 0.37434 0.37434 0.37434 1.00000
  Co1 Co 0.43708 0.43708 0.43708 1.00000
  Co2 Co 0.18760 0.18760 0.18760 1.00000
  Co3 Co 0.93715 0.93715 0.93715 1.00000
  Co4 Co 0.68768 0.68768 0.68768 1.00000
  Co5 Co 0.81240 0.81240 0.81240 1.00000
  Co6 Co 0.56292 0.56292 0.56292 1.00000
  Co7 Co 0.31232 0.31232 0.31232 1.00000
  Co8 Co 0.06285 0.06285 0.06285 1.00000
  Co9 Co 0.00000 0.00000 0.00000 1.00000
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