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Rb2Rh(Br2O)2

Alexandria ALEX

Alex-ID: agm002297564 · 空间群: I4/mmm (#139)

基础信息

化学式
Rb2Rh(Br2O)2
Alex-ID
agm002297564
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
282.51
ų
晶胞参数 a
7.2853
Å
晶胞参数 b
7.2848
Å
晶胞参数 c
7.2848
Å
α 角
94.25
°
β 角
117.58
°
γ 角
117.58
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Rh(Br2O)2
O
2.00 · 22.2%
Rh
1.00 · 11.1%
Br
4.00 · 44.4%
Rb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2095
eV/atom
形成能
-0.9940
eV/atom
校正后总能量
-34.8402
eV
原始总能量
-33.4356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
53.4358
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D4_3_spg139

分解产物

RbBr3 RbBr RhO2

计算时间

2018-10-03 21:18:13

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: agm002297564).

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 agm002297564
data_agm002297564
_cell_length_a     7.28533
_cell_length_b     7.28477
_cell_length_c     7.28477
_cell_angle_alpha  94.24780
_cell_angle_beta   117.58240
_cell_angle_gamma  117.58240
_cell_volume       282.51405
_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
  O1 O 0.99993 0.81833 0.81833 1.00000
  O2 O 0.00007 0.18167 0.18167 1.00000
  Rh1 Rh 1.00000 0.00000 0.00000 1.00000
  Br1 Br 0.48071 0.24032 0.24032 1.00000
  Br2 Br 0.51929 0.75969 0.75969 1.00000
  Br3 Br 0.00000 0.75967 0.24034 1.00000
  Br4 Br 0.00000 0.24034 0.75967 1.00000
  Rb1 Rb 0.50000 0.74998 0.25002 1.00000
  Rb2 Rb 0.50000 0.25002 0.74998 1.00000
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