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RbVTe2

Alexandria ALEX

Alex-ID: agm005653514 · 空间群: C2/c (#15)

基础信息

化学式
RbVTe2
Alex-ID
agm005653514
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
306.70
ų
晶胞参数 a
6.3726
Å
晶胞参数 b
7.7352
Å
晶胞参数 c
7.7352
Å
α 角
118.27
°
β 角
102.06
°
γ 角
102.06
°

组成

元素组成(原子分数)
组成信息
化学式
RbVTe2
Rb
2.00 · 25.0%
V
2.00 · 25.0%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-0.5803
eV/atom
校正后总能量
-37.3812
eV
原始总能量
-37.3812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.0577
总磁矩
4.0176
μB

其他信息

原型 ID

ABC2_2000_spg5

分解产物

Rb(VTe2)2 Rb3VTe4 Rb(VTe)3

计算时间

2023-07-13 17:17:20.503207

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: agm005653514).

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 agm005653514
data_agm005653514
_cell_length_a     6.37260
_cell_length_b     7.73524
_cell_length_c     7.73524
_cell_angle_alpha  118.27301
_cell_angle_beta   102.05980
_cell_angle_gamma  102.05979
_cell_volume       306.69544
_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
  Rb1 Rb 0.75000 0.86021 0.13979 1.00000
  Rb2 Rb 0.25000 0.13979 0.86021 1.00000
  V1 V 0.75000 0.49925 0.50075 1.00000
  V2 V 0.25000 0.50075 0.49925 1.00000
  Te1 Te 0.89541 0.40818 0.18518 1.00000
  Te2 Te 0.60459 0.81482 0.59182 1.00000
  Te3 Te 0.10459 0.59182 0.81482 1.00000
  Te4 Te 0.39541 0.18518 0.40818 1.00000
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