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RbPtBr5

Alexandria ALEX

Alex-ID: agm005779049 · 空间群: Imm2 (#44)

基础信息

化学式
RbPtBr5
Alex-ID
agm005779049
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
267.67
ų
晶胞参数 a
7.6108
Å
晶胞参数 b
7.0478
Å
晶胞参数 c
7.0478
Å
α 角
74.53
°
β 角
57.32
°
γ 角
57.32
°

组成

元素组成(原子分数)
组成信息
化学式
RbPtBr5
Rb
1.00 · 14.3%
Pt
1.00 · 14.3%
Br
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.1648
eV/atom
形成能
-0.5544
eV/atom
校正后总能量
-19.3004
eV
原始总能量
-19.3004
eV

电子结构

间接带隙
0.4004
eV
直接带隙
0.4880
eV
费米能级态密度
0.0377
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_708_spg44

分解产物

PtBr4 Rb2PtBr6

计算时间

2023-07-13 20:25:10.236692

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: agm005779049).

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 agm005779049
data_agm005779049
_cell_length_a     7.61083
_cell_length_b     7.04781
_cell_length_c     7.04781
_cell_angle_alpha  74.52674
_cell_angle_beta   57.32028
_cell_angle_gamma  57.32029
_cell_volume       267.66533
_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
  Rb1 Rb 0.73711 0.00000 0.00000 1.00000
  Pt1 Pt 0.65866 0.50000 0.50000 1.00000
  Br1 Br 0.96469 0.19924 0.19924 1.00000
  Br2 Br 0.97679 0.50000 0.50000 1.00000
  Br3 Br 0.36317 0.80076 0.80076 1.00000
  Br4 Br 0.41514 0.30807 0.69193 1.00000
  Br5 Br 0.41514 0.69193 0.30807 1.00000
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