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RhBrCl2

Alexandria ALEX

Alex-ID: agm080600737 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
RhBrCl2
Alex-ID
agm080600737
元素数
3
位点数
24
空间群
R-3m (#166)
晶系
trigonal
体积
802.88
ų
晶胞参数 a
10.7425
Å
晶胞参数 b
10.7425
Å
晶胞参数 c
10.7425
Å
α 角
113.06
°
β 角
113.06
°
γ 角
113.06
°

组成

元素组成（原子分数）
组成信息
化学式
RhBrCl2
Rh
6.00 · 25.0%
Br
6.00 · 25.0%
Cl
12.00 · 50.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-0.8502
eV/atom
校正后总能量
-89.5963
eV
原始总能量
-89.5963
eV

电子结构

间接带隙
1.6181
eV
直接带隙
1.6181
eV
费米能级态密度
-0.0001
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_12579_spg148

分解产物

RhBr3 RhCl3

计算时间

2025-02-24 11:24:53

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: agm080600737).

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 agm080600737
data_agm080600737
_cell_length_a     10.74253
_cell_length_b     10.74253
_cell_length_c     10.74253
_cell_angle_alpha  113.06198
_cell_angle_beta   113.06198
_cell_angle_gamma  113.06198
_cell_volume       802.87853
_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 0.89795 0.10205 0.50000 1.00000
  Rh2 Rh 0.50000 0.10205 0.89795 1.00000
  Rh3 Rh 0.10205 0.50000 0.89795 1.00000
  Rh4 Rh 0.10205 0.89795 0.50000 1.00000
  Rh5 Rh 0.50000 0.89795 0.10205 1.00000
  Rh6 Rh 0.89795 0.50000 0.10205 1.00000
  Br1 Br 0.81187 0.41183 0.81187 1.00000
  Br2 Br 0.18813 0.58817 0.18813 1.00000
  Br3 Br 0.41183 0.81187 0.81187 1.00000
  Br4 Br 0.58817 0.18813 0.18813 1.00000
  Br5 Br 0.81187 0.81187 0.41183 1.00000
  Br6 Br 0.18813 0.18813 0.58817 1.00000
  Cl1 Cl 0.60900 0.00000 0.39100 1.00000
  Cl2 Cl 0.21282 0.00000 0.78718 1.00000
  Cl3 Cl 0.60900 0.39100 0.00000 1.00000
  Cl4 Cl 0.78718 0.00000 0.21282 1.00000
  Cl5 Cl 0.00000 0.39100 0.60900 1.00000
  Cl6 Cl 0.00000 0.78718 0.21282 1.00000
  Cl7 Cl 0.39100 0.00000 0.60900 1.00000
  Cl8 Cl 0.00000 0.21282 0.78718 1.00000
  Cl9 Cl 0.39100 0.60900 0.00000 1.00000
  Cl10 Cl 0.78718 0.21282 0.00000 1.00000
  Cl11 Cl 0.00000 0.60900 0.39100 1.00000
  Cl12 Cl 0.21282 0.78718 0.00000 1.00000
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