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Rb2VSiS4

Alexandria ALEX

Alex-ID: agm004765486 · 空间群: Fddd (#70)

基础信息

化学式
Rb2VSiS4
Alex-ID
agm004765486
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
480.37
ų
晶胞参数 a
6.0425
Å
晶胞参数 b
7.3580
Å
晶胞参数 c
12.2285
Å
α 角
84.18
°
β 角
75.70
°
γ 角
65.76
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2VSiS4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Si
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1735
eV/atom
形成能
-1.2565
eV/atom
校正后总能量
-86.0777
eV
原始总能量
-80.7701
eV

电子结构

间接带隙
0.2441
eV
直接带隙
0.3703
eV
费米能级态密度
1.3176
总磁矩
5.9972
μB

其他信息

原型 ID

ABC2D4_378_spg70

分解产物

Rb(V3S4)3 Rb2SiS3 V5Si3 Rb4SiS4

计算时间

2022-07-20 20:58:40.615235

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: agm004765486).

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 agm004765486
data_agm004765486
_cell_length_a     6.04248
_cell_length_b     7.35798
_cell_length_c     12.22850
_cell_angle_alpha  84.17751
_cell_angle_beta   75.69608
_cell_angle_gamma  65.75704
_cell_volume       480.36984
_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 0.17776 0.00000 0.64448 1.00000
  Rb2 Rb 0.82224 0.00000 0.35552 1.00000
  Rb3 Rb 0.57224 0.50000 0.85552 1.00000
  Rb4 Rb 0.92776 0.50000 0.14448 1.00000
  V1 V 0.75000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32184 0.81904 0.09829 1.00000
  S2 S 0.23916 0.18096 0.90171 1.00000
  S3 S 0.85913 0.81904 0.90171 1.00000
  S4 S 0.57988 0.18096 0.09829 1.00000
  S5 S 0.42816 0.68096 0.40171 1.00000
  S6 S 0.51084 0.31904 0.59829 1.00000
  S7 S 0.89087 0.68096 0.59829 1.00000
  S8 S 0.17012 0.31904 0.40171 1.00000
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