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RbV(InS)3

Alexandria ALEX

Alex-ID: agm070920719 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
RbV(InS)3
Alex-ID
agm070920719
元素数
4
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
3,715.31
ų
晶胞参数 a
15.4881
Å
晶胞参数 b
15.4881
Å
晶胞参数 c
15.4881
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbV(InS)3
Rb
4.00 · 12.5%
V
4.00 · 12.5%
In
12.00 · 37.5%
S
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.5490
eV/atom
形成能
-0.4226
eV/atom
校正后总能量
-136.6336
eV
原始总能量
-128.6721
eV

电子结构

间接带隙
0.1036
eV
直接带隙
0.1079
eV
费米能级态密度
46.8486
总磁矩
12.0003
μB

其他信息

原型 ID

ABC3D3_110_spg212

分解产物

Rb(V3S4)3 Rb3VS4 RbInS2 In

计算时间

2024-08-18 07:53:32.006210

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: agm070920719).

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 agm070920719
data_agm070920719
_cell_length_a     15.48811
_cell_length_b     15.48811
_cell_length_c     15.48811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3715.31371
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  V1 V 0.62500 0.62500 0.62500 1.00000
  V2 V 0.87500 0.37500 0.12500 1.00000
  V3 V 0.37500 0.12500 0.87500 1.00000
  V4 V 0.12500 0.87500 0.37500 1.00000
  In1 In 0.12500 0.73228 0.51772 1.00000
  In2 In 0.37500 0.26772 0.01772 1.00000
  In3 In 0.87500 0.23228 0.98228 1.00000
  In4 In 0.62500 0.76772 0.48228 1.00000
  In5 In 0.51772 0.12500 0.73228 1.00000
  In6 In 0.01772 0.37500 0.26772 1.00000
  In7 In 0.98228 0.87500 0.23228 1.00000
  In8 In 0.48228 0.62500 0.76772 1.00000
  In9 In 0.73228 0.51772 0.12500 1.00000
  In10 In 0.26772 0.01772 0.37500 1.00000
  In11 In 0.23228 0.98228 0.87500 1.00000
  In12 In 0.76772 0.48228 0.62500 1.00000
  S1 S 0.12500 0.97910 0.27090 1.00000
  S2 S 0.37500 0.02090 0.77090 1.00000
  S3 S 0.87500 0.47910 0.22910 1.00000
  S4 S 0.62500 0.52090 0.72910 1.00000
  S5 S 0.27090 0.12500 0.97910 1.00000
  S6 S 0.77090 0.37500 0.02090 1.00000
  S7 S 0.22910 0.87500 0.47910 1.00000
  S8 S 0.72910 0.62500 0.52090 1.00000
  S9 S 0.97910 0.27090 0.12500 1.00000
  S10 S 0.02090 0.77090 0.37500 1.00000
  S11 S 0.47910 0.22910 0.87500 1.00000
  S12 S 0.52090 0.72910 0.62500 1.00000
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