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V6Ga2Ir

Alexandria ALEX

Alex-ID: agm005754607 · 空间群: P-1 (#2)

基础信息

化学式
V6Ga2Ir
Alex-ID
agm005754607
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
124.38
ų
晶胞参数 a
2.6664
Å
晶胞参数 b
9.9336
Å
晶胞参数 c
7.8890
Å
α 角
42.32
°
β 角
109.66
°
γ 角
117.84
°

组成

元素组成(原子分数)
组成信息
化学式
V6Ga2Ir
V
6.00 · 66.7%
Ga
2.00 · 22.2%
Ir
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1275
eV/atom
形成能
-0.2115
eV/atom
校正后总能量
-71.5346
eV
原始总能量
-71.5346
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
8.0438
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1775_spg2

分解产物

V6GaIr V3Ir V2Ga5

计算时间

2023-07-09 20:20:50.419163

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: agm005754607).

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 agm005754607
data_agm005754607
_cell_length_a     2.66642
_cell_length_b     9.93356
_cell_length_c     7.88895
_cell_angle_alpha  42.31988
_cell_angle_beta   109.66092
_cell_angle_gamma  117.84127
_cell_volume       124.38458
_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 0.80199 0.50076 0.17777 1.00000
  V2 V 0.19801 0.49924 0.82223 1.00000
  V3 V 0.62280 0.83830 0.38947 1.00000
  V4 V 0.04278 0.15722 0.94265 1.00000
  V5 V 0.95722 0.84278 0.05735 1.00000
  V6 V 0.37720 0.16170 0.61053 1.00000
  Ga1 Ga 0.65653 0.18367 0.25800 1.00000
  Ga2 Ga 0.34347 0.81633 0.74200 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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