导航

HEAS Data Platform · 材料科学计算数据库

CsHRhSeCl

Alexandria ALEX

Alex-ID: agm002075855 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CsHRhSeCl
Alex-ID
agm002075855
元素数
5
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
279.12
ų
晶胞参数 a
4.9683
Å
晶胞参数 b
3.6618
Å
晶胞参数 c
15.3458
Å
α 角
90.00
°
β 角
91.24
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsHRhSeCl
Cs
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%
Se
2.00 · 20.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3738
eV/atom
形成能
-0.6944
eV/atom
校正后总能量
-39.3280
eV
原始总能量
-39.3280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0693
eV
费米能级态密度
8.4900
总磁矩
0.0106
μB

其他信息

原型 ID

ABCDE_892_spg8

分解产物

Rh2Se3 CsH2Cl H8Rh3 CsCl

计算时间

2021-11-09 04:24:36.977549

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: agm002075855).

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 agm002075855
data_agm002075855
_cell_length_a     4.96833
_cell_length_b     3.66184
_cell_length_c     15.34582
_cell_angle_alpha  90.00000
_cell_angle_beta   91.23542
_cell_angle_gamma  90.00000
_cell_volume       279.12492
_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
  Cs1 Cs 0.97430 0.00000 0.25135 1.00000
  Cs2 Cs 0.97430 0.50000 0.75135 1.00000
  H1 H 0.81295 0.00000 0.48831 1.00000
  H2 H 0.81295 0.50000 0.98831 1.00000
  Rh1 Rh 0.50484 0.00000 0.49358 1.00000
  Rh2 Rh 0.50484 0.50000 0.99358 1.00000
  Se1 Se 0.49084 0.00000 0.89418 1.00000
  Se2 Se 0.49084 0.50000 0.39418 1.00000
  Cl1 Cl 0.47014 0.00000 0.65059 1.00000
  Cl2 Cl 0.47014 0.50000 0.15059 1.00000
获取直接链接