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V2Te6Ru

Alexandria ALEX

Alex-ID: agm003499752 · 空间群: C2/c (#15)

基础信息

化学式
V2Te6Ru
Alex-ID
agm003499752
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
557.55
ų
晶胞参数 a
6.2295
Å
晶胞参数 b
9.5972
Å
晶胞参数 c
9.5972
Å
α 角
102.34
°
β 角
93.71
°
γ 角
93.71
°

组成

元素组成(原子分数)
组成信息
化学式
V2Te6Ru
V
4.00 · 22.2%
Te
12.00 · 66.7%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0886
eV/atom
形成能
-0.2386
eV/atom
校正后总能量
-97.0214
eV
原始总能量
-97.0214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0236
eV
费米能级态密度
8.5887
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1617_spg15

分解产物

VTe2 Te2Ru

计算时间

2022-03-12 06:42:23.361397

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: agm003499752).

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 agm003499752
data_agm003499752
_cell_length_a     6.22949
_cell_length_b     9.59724
_cell_length_c     9.59724
_cell_angle_alpha  102.33512
_cell_angle_beta   93.70822
_cell_angle_gamma  93.70822
_cell_volume       557.54505
_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 0.29926 0.76107 0.76039 1.00000
  V2 V 0.20074 0.23961 0.23893 1.00000
  V3 V 0.70074 0.23893 0.23961 1.00000
  V4 V 0.79926 0.76039 0.76107 1.00000
  Te1 Te 0.51964 0.66337 0.53551 1.00000
  Te2 Te 0.98036 0.46449 0.33663 1.00000
  Te3 Te 0.48036 0.33663 0.46449 1.00000
  Te4 Te 0.01964 0.53551 0.66337 1.00000
  Te5 Te 0.93430 0.03981 0.31749 1.00000
  Te6 Te 0.56570 0.68251 0.96019 1.00000
  Te7 Te 0.06570 0.96019 0.68251 1.00000
  Te8 Te 0.43430 0.31749 0.03981 1.00000
  Te9 Te 0.06832 0.78552 0.00078 1.00000
  Te10 Te 0.43168 0.99922 0.21448 1.00000
  Te11 Te 0.93168 0.21448 0.99922 1.00000
  Te12 Te 0.56832 0.00078 0.78552 1.00000
  Ru1 Ru 0.25000 0.03668 0.96332 1.00000
  Ru2 Ru 0.75000 0.96332 0.03668 1.00000
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