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RhIBr

Alexandria ALEX

Alex-ID: agm002042016 · 空间群: Pmm2 (#25)

基础信息

化学式
RhIBr
Alex-ID
agm002042016
元素数
3
位点数
6
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
172.14
ų
晶胞参数 a
3.8080
Å
晶胞参数 b
5.7201
Å
晶胞参数 c
7.9027
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RhIBr
I
2.00 · 33.3%
Rh
2.00 · 33.3%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-0.1473
eV/atom
校正后总能量
-22.0326
eV
原始总能量
-22.0326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0510
eV
费米能级态密度
4.2921
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC_121_spg59

分解产物

Rh2(IBr)3 Rh

计算时间

2021-09-30 11:32:32

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: agm002042016).

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 agm002042016
data_agm002042016
_cell_length_a     3.80803
_cell_length_b     5.72011
_cell_length_c     7.90275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.14027
_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
  I1 I 0.00000 0.50000 0.64659 1.00000
  I2 I 0.50000 0.00000 0.39603 1.00000
  Rh1 Rh 0.50000 0.50000 0.41799 1.00000
  Rh2 Rh 0.00000 0.00000 0.17115 1.00000
  Br1 Br 0.00000 0.50000 0.19653 1.00000
  Br2 Br 0.50000 0.00000 0.95750 1.00000
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