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V3NiRu2

Alexandria ALEX

Alex-ID: agm005708158 · 空间群: Cmmm (#65)

基础信息

化学式
V3NiRu2
Alex-ID
agm005708158
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
158.54
ų
晶胞参数 a
4.1745
Å
晶胞参数 b
6.7078
Å
晶胞参数 c
5.9574
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.87
°

组成

元素组成(原子分数)
组成信息
化学式
V3NiRu2
V
6.00 · 50.0%
Ni
2.00 · 16.7%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0873
eV/atom
形成能
-0.1945
eV/atom
校正后总能量
-105.7170
eV
原始总能量
-105.7170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
11.8579
总磁矩
-0.0011
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

V5Ru3 V3Ru5 VNi3

计算时间

2023-08-29 22:57:35.129656

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: agm005708158).

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 agm005708158
data_agm005708158
_cell_length_a     4.17452
_cell_length_b     6.70782
_cell_length_c     5.95736
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99989
_cell_angle_gamma  71.87036
_cell_volume       158.53611
_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 0.82210 0.35578 0.77105 1.00000
  V2 V 0.50000 0.00000 0.26127 1.00000
  V3 V 0.17790 0.64422 0.22895 1.00000
  V4 V 0.82211 0.35578 0.22895 1.00000
  V5 V 0.17789 0.64422 0.77105 1.00000
  V6 V 0.50000 1.00000 0.73873 1.00000
  Ni1 Ni 0.35920 0.28160 1.00000 1.00000
  Ni2 Ni 0.64080 0.71840 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.33262 0.33476 0.50000 1.00000
  Ru4 Ru 0.66738 0.66524 0.50000 1.00000
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