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Re2Br4Cl5

Alexandria ALEX

Alex-ID: agm005682182 · 空间群: P2/m (#10)

基础信息

化学式
Re2Br4Cl5
Alex-ID
agm005682182
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
349.50
ų
晶胞参数 a
3.5789
Å
晶胞参数 b
6.9328
Å
晶胞参数 c
14.3392
Å
α 角
100.79
°
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
Re2Br4Cl5
Re
2.00 · 18.2%
Br
4.00 · 36.4%
Cl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1890
eV/atom
形成能
-0.5320
eV/atom
校正后总能量
-43.7084
eV
原始总能量
-43.7084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
9.4234
总磁矩
4.5681
μB

其他信息

原型 ID

A2B4C5_749_spg10

分解产物

Re3Br8Cl Br ReCl3

计算时间

2023-06-24 08:10:58.648853

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: agm005682182).

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 agm005682182
data_agm005682182
_cell_length_a     3.57895
_cell_length_b     6.93279
_cell_length_c     14.33918
_cell_angle_alpha  100.78511
_cell_angle_beta   89.99908
_cell_angle_gamma  90.00000
_cell_volume       349.50034
_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
  Re1 Re 0.00001 0.95654 0.27131 1.00000
  Re2 Re 0.99999 0.04346 0.72869 1.00000
  Br1 Br 0.50000 0.14552 0.38206 1.00000
  Br2 Br 0.50000 0.77078 0.16422 1.00000
  Br3 Br 0.50000 0.85448 0.61794 1.00000
  Br4 Br 0.50000 0.22922 0.83578 1.00000
  Cl1 Cl 1.00000 0.28282 0.63715 1.00000
  Cl2 Cl 1.00000 0.80062 0.81526 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.19938 0.18474 1.00000
  Cl5 Cl 0.00000 0.71718 0.36285 1.00000
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