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Ru(SeBr2)6

Alexandria ALEX

Alex-ID: agm006110181 · 空间群: R-3 (#148)

基础信息

化学式
Ru(SeBr2)6
Alex-ID
agm006110181
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
693.55
ų
晶胞参数 a
14.1741
Å
晶胞参数 b
14.1741
Å
晶胞参数 c
14.1741
Å
α 角
31.58
°
β 角
31.58
°
γ 角
31.58
°

组成

元素组成(原子分数)
组成信息
化学式
Ru(SeBr2)6
Ru
1.00 · 5.3%
Se
6.00 · 31.6%
Br
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1160
eV/atom
形成能
-0.0448
eV/atom
校正后总能量
-51.1459
eV
原始总能量
-51.1459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.7511
总磁矩
1.8836
μB

其他信息

原型 ID

AB6C12_315_spg148

分解产物

SeBr SeBr4 RuSe2

计算时间

2023-09-04 08:28:07.389690

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: agm006110181).

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 agm006110181
data_agm006110181
_cell_length_a     14.17413
_cell_length_b     14.17415
_cell_length_c     14.17415
_cell_angle_alpha  31.58273
_cell_angle_beta   31.58276
_cell_angle_gamma  31.58276
_cell_volume       693.54586
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.11145 0.17645 0.46842 1.00000
  Se2 Se 0.82355 0.53158 0.88855 1.00000
  Se3 Se 0.53158 0.88855 0.82355 1.00000
  Se4 Se 0.88855 0.82355 0.53158 1.00000
  Se5 Se 0.17645 0.46842 0.11145 1.00000
  Se6 Se 0.46842 0.11145 0.17645 1.00000
  Br1 Br 0.45294 0.16374 0.76781 1.00000
  Br2 Br 0.16374 0.76781 0.45294 1.00000
  Br3 Br 0.76781 0.45294 0.16374 1.00000
  Br4 Br 0.54706 0.83626 0.23219 1.00000
  Br5 Br 0.83626 0.23219 0.54706 1.00000
  Br6 Br 0.23219 0.54706 0.83626 1.00000
  Br7 Br 0.26400 0.87458 0.75544 1.00000
  Br8 Br 0.24457 0.73600 0.12542 1.00000
  Br9 Br 0.12542 0.24457 0.73600 1.00000
  Br10 Br 0.73600 0.12542 0.24456 1.00000
  Br11 Br 0.75543 0.26400 0.87458 1.00000
  Br12 Br 0.87458 0.75543 0.26400 1.00000
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