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Rb2VSnS4

Alexandria ALEX

Alex-ID: agm004765664 · 空间群: Fddd (#70)

基础信息

化学式
Rb2VSnS4
Alex-ID
agm004765664
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
546.63
ų
晶胞参数 a
6.7907
Å
晶胞参数 b
7.6186
Å
晶胞参数 c
12.2816
Å
α 角
82.92
°
β 角
73.95
°
γ 角
63.53
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2VSnS4
Rb
4.00 · 25.0%
V
2.00 · 12.5%
Sn
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-1.1642
eV/atom
校正后总能量
-81.7602
eV
原始总能量
-76.4525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
8.5612
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Rb3VS4 V2S3 Sn SnS

计算时间

2023-01-31 06:37:03.959268

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: agm004765664).

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 agm004765664
data_agm004765664
_cell_length_a     6.79065
_cell_length_b     7.61858
_cell_length_c     12.28156
_cell_angle_alpha  82.92278
_cell_angle_beta   73.95113
_cell_angle_gamma  63.53420
_cell_volume       546.63144
_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 0.18203 0.00000 0.63593 1.00000
  Rb2 Rb 0.81797 1.00000 0.36407 1.00000
  Rb3 Rb 0.56797 0.50000 0.86407 1.00000
  Rb4 Rb 0.93203 0.50000 0.13593 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33211 0.81643 0.10256 1.00000
  S2 S 0.25111 0.18357 0.89744 1.00000
  S3 S 0.85146 0.81643 0.89744 1.00000
  S4 S 0.56532 0.18357 0.10256 1.00000
  S5 S 0.41789 0.68357 0.39744 1.00000
  S6 S 0.49889 0.31643 0.60256 1.00000
  S7 S 0.89854 0.68357 0.60256 1.00000
  S8 S 0.18468 0.31643 0.39744 1.00000
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