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RuS2

Alexandria ALEX

Alex-ID: agm002181985 · 空间群: C2/m (#12)

基础信息

化学式
RuS2
Alex-ID
agm002181985
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
232.94
ų
晶胞参数 a
6.5474
Å
晶胞参数 b
6.8949
Å
晶胞参数 c
6.9820
Å
α 角
60.41
°
β 角
75.95
°
γ 角
58.23
°

组成

元素组成(原子分数)
组成信息
化学式
RuS2
Ru
4.00 · 33.3%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1895
eV/atom
形成能
-0.8026
eV/atom
校正后总能量
-79.7544
eV
原始总能量
-74.4467
eV

电子结构

间接带隙
0.2273
eV
直接带隙
0.5281
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_757_spg12

分解产物

RuS2

计算时间

2018-06-18 08:22:48

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: agm002181985).

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 agm002181985
data_agm002181985
_cell_length_a     6.54740
_cell_length_b     6.89491
_cell_length_c     6.98199
_cell_angle_alpha  60.40815
_cell_angle_beta   75.95199
_cell_angle_gamma  58.22718
_cell_volume       232.94408
_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
  Ru1 Ru 0.49998 0.26783 0.49999 1.00000
  Ru2 Ru 0.50002 0.73217 0.50001 1.00000
  Ru3 Ru 0.92506 0.27536 0.52422 1.00000
  Ru4 Ru 0.07494 0.72464 0.47578 1.00000
  S1 S 0.30322 0.18892 0.31893 1.00000
  S2 S 0.69678 0.81108 0.68107 1.00000
  S3 S 0.84375 0.17966 0.27866 1.00000
  S4 S 0.15625 0.82034 0.72134 1.00000
  S5 S 0.37281 0.69786 0.23152 1.00000
  S6 S 0.62719 0.30214 0.76848 1.00000
  S7 S 0.84374 0.69795 0.27868 1.00000
  S8 S 0.15626 0.30205 0.72132 1.00000
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