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V5(CrGa2)2

Alexandria ALEX

Alex-ID: agm005683777 · 空间群: P2/m (#10)

基础信息

化学式
V5(CrGa2)2
Alex-ID
agm005683777
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
149.58
ų
晶胞参数 a
2.5685
Å
晶胞参数 b
6.6657
Å
晶胞参数 c
8.7611
Å
α 角
85.76
°
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
V5(CrGa2)2
V
5.00 · 45.5%
Cr
2.00 · 18.2%
Ga
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1678
eV/atom
形成能
-0.0148
eV/atom
校正后总能量
-77.1196
eV
原始总能量
-77.1196
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
9.4968
总磁矩
0.0024
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

VCrGa VCr2 V6Ga5

计算时间

2023-06-22 17:05:12.041787

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: agm005683777).

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 agm005683777
data_agm005683777
_cell_length_a     2.56849
_cell_length_b     6.66568
_cell_length_c     8.76109
_cell_angle_alpha  85.75528
_cell_angle_beta   90.00136
_cell_angle_gamma  90.00126
_cell_volume       149.58469
_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 1.00000 0.42588 0.28785 1.00000
  V2 V 1.00000 0.79905 0.17463 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.20095 0.82537 1.00000
  V5 V 0.00000 0.57412 0.71215 1.00000
  Cr1 Cr 0.00000 0.94236 0.63339 1.00000
  Cr2 Cr 1.00000 0.05764 0.36661 1.00000
  Ga1 Ga 0.50000 0.29157 0.55604 1.00000
  Ga2 Ga 0.50000 0.83642 0.89555 1.00000
  Ga3 Ga 0.50000 0.70843 0.44396 1.00000
  Ga4 Ga 0.50000 0.16358 0.10445 1.00000
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