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Rh2Se3Cl

Alexandria ALEX

Alex-ID: agm005877643 · 空间群: C2/m (#12)

基础信息

化学式
Rh2Se3Cl
Alex-ID
agm005877643
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
253.72
ų
晶胞参数 a
3.5935
Å
晶胞参数 b
6.6371
Å
晶胞参数 c
11.1978
Å
α 角
88.56
°
β 角
80.77
°
γ 角
74.29
°

组成

元素组成(原子分数)
组成信息
化学式
Rh2Se3Cl
Rh
4.00 · 33.3%
Se
6.00 · 50.0%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-0.5186
eV/atom
校正后总能量
-59.0798
eV
原始总能量
-59.0798
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
5.9504
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1189_spg12

分解产物

RhSeCl RhSe2

计算时间

2023-08-17 07:57:29.425932

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: agm005877643).

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 agm005877643
data_agm005877643
_cell_length_a     3.59352
_cell_length_b     6.63707
_cell_length_c     11.19779
_cell_angle_alpha  88.56467
_cell_angle_beta   80.76660
_cell_angle_gamma  74.29313
_cell_volume       253.72089
_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
  Rh1 Rh 0.23969 0.64024 0.88037 1.00000
  Rh2 Rh 0.76031 0.35976 0.11963 1.00000
  Rh3 Rh 0.73686 0.89632 0.62996 1.00000
  Rh4 Rh 0.26314 0.10368 0.37004 1.00000
  Se1 Se 0.11822 0.98391 0.77966 1.00000
  Se2 Se 0.88178 0.01609 0.22034 1.00000
  Se3 Se 0.36912 0.28467 0.97709 1.00000
  Se4 Se 0.63088 0.71533 0.02291 1.00000
  Se5 Se 0.63348 0.21530 0.51774 1.00000
  Se6 Se 0.36652 0.78470 0.48226 1.00000
  Cl1 Cl 0.86578 0.53897 0.72948 1.00000
  Cl2 Cl 0.13422 0.46103 0.27052 1.00000
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