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Re2SeCl8

Alexandria ALEX

Alex-ID: agm005963536 · 空间群: C2/m (#12)

基础信息

化学式
Re2SeCl8
Alex-ID
agm005963536
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
356.49
ų
晶胞参数 a
6.9511
Å
晶胞参数 b
6.9511
Å
晶胞参数 c
7.7350
Å
α 角
90.79
°
β 角
90.79
°
γ 角
107.42
°

组成

元素组成(原子分数)
组成信息
化学式
Re2SeCl8
Re
2.00 · 18.2%
Se
1.00 · 9.1%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1052
eV/atom
形成能
-0.8984
eV/atom
校正后总能量
-48.2999
eV
原始总能量
-48.2999
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
7.1546
总磁矩
0.8985
μB

其他信息

原型 ID

AB2C8_411_spg12

分解产物

Re3(SeCl)7 SeCl4 ReCl3

计算时间

2023-09-26 04:07:45

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: agm005963536).

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 agm005963536
data_agm005963536
_cell_length_a     6.95112
_cell_length_b     6.95112
_cell_length_c     7.73497
_cell_angle_alpha  90.78648
_cell_angle_beta   90.78648
_cell_angle_gamma  107.42358
_cell_volume       356.49496
_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 0.90061 0.90061 0.27325 1.00000
  Re2 Re 0.09939 0.09939 0.72675 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.88802 0.29616 0.69437 1.00000
  Cl2 Cl 0.70384 0.11198 0.30563 1.00000
  Cl3 Cl 0.82536 0.82536 0.58691 1.00000
  Cl4 Cl 0.17464 0.17464 0.41309 1.00000
  Cl5 Cl 0.29616 0.88802 0.69437 1.00000
  Cl6 Cl 0.11198 0.70384 0.30563 1.00000
  Cl7 Cl 0.62880 0.62880 0.20775 1.00000
  Cl8 Cl 0.37120 0.37120 0.79225 1.00000
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