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RbV2IrS8

Alexandria ALEX

Alex-ID: agm004895166 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
RbV2IrS8
Alex-ID
agm004895166
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
294.62
ų
晶胞参数 a
6.1314
Å
晶胞参数 b
6.1314
Å
晶胞参数 c
9.7171
Å
α 角
71.61
°
β 角
71.61
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbV2IrS8
Rb
1.00 · 8.3%
V
2.00 · 16.7%
Ir
1.00 · 8.3%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2672
eV/atom
形成能
-0.9083
eV/atom
校正后总能量
-71.9847
eV
原始总能量
-66.6770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
12.5707
总磁矩
1.1018
μB

其他信息

原型 ID

ABC2D8_37_spg148

分解产物

VS4 V5S8 Rb3VS4 IrS2

计算时间

2023-01-06 11:46:44.597344

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: agm004895166).

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 agm004895166
data_agm004895166
_cell_length_a     6.13141
_cell_length_b     6.13141
_cell_length_c     9.71711
_cell_angle_alpha  71.60927
_cell_angle_beta   71.60927
_cell_angle_gamma  60.00000
_cell_volume       294.62459
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.26188 0.26188 0.21437 1.00000
  V2 V 0.73812 0.73812 0.78563 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  S1 S 0.18408 0.18408 0.44777 1.00000
  S2 S 0.63359 0.27012 0.14781 1.00000
  S3 S 0.81592 0.81592 0.55223 1.00000
  S4 S 0.94849 0.63359 0.14781 1.00000
  S5 S 0.05151 0.36641 0.85219 1.00000
  S6 S 0.27012 0.94849 0.14781 1.00000
  S7 S 0.72988 0.05151 0.85219 1.00000
  S8 S 0.36641 0.72988 0.85219 1.00000
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