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Rh2Cl2O

Alexandria ALEX

Alex-ID: agm002176201 · 空间群: I4_1/amd (#141)

基础信息

化学式
Rh2Cl2O
Alex-ID
agm002176201
元素数
3
位点数
10
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
200.98
ų
晶胞参数 a
6.6865
Å
晶胞参数 b
6.6865
Å
晶胞参数 c
6.5255
Å
α 角
120.87
°
β 角
120.87
°
γ 角
89.90
°

组成

元素组成(原子分数)
组成信息
化学式
Rh2Cl2O
Rh
4.00 · 40.0%
O
2.00 · 20.0%
Cl
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3118
eV/atom
形成能
-0.6242
eV/atom
校正后总能量
-50.5796
eV
原始总能量
-49.1750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
11.6318
总磁矩
2.2903
μB

其他信息

原型 ID

AB2C2_159_spg141

分解产物

RhCl3 Rh RhO2

计算时间

2018-06-09 11:09:28

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: agm002176201).

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 agm002176201
data_agm002176201
_cell_length_a     6.68654
_cell_length_b     6.68654
_cell_length_c     6.52547
_cell_angle_alpha  120.86521
_cell_angle_beta   120.86521
_cell_angle_gamma  89.90089
_cell_volume       200.97689
_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 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87493 0.12507 0.75000 1.00000
  O2 O 0.12507 0.87493 0.25000 1.00000
  Cl1 Cl 0.56621 0.81618 0.13228 1.00000
  Cl2 Cl 0.81618 0.56621 0.63228 1.00000
  Cl3 Cl 0.18382 0.43379 0.36772 1.00000
  Cl4 Cl 0.43379 0.18382 0.86772 1.00000
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