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Re2Se

Alexandria ALEX

Alex-ID: agm005479060 · 空间群: Cmcm (#63)

基础信息

化学式
Re2Se
Alex-ID
agm005479060
元素数
2
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
111.06
ų
晶胞参数 a
8.8033
Å
晶胞参数 b
8.8033
Å
晶胞参数 c
4.3839
Å
α 角
90.00
°
β 角
90.00
°
γ 角
160.92
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Se
Re
4.00 · 66.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2728
eV/atom
形成能
0.0731
eV/atom
校正后总能量
-56.3351
eV
原始总能量
-56.3351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0621
eV
费米能级态密度
3.2116
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2_2013_spg63

分解产物

ReSe2 Re

计算时间

2023-03-21 22:16:52.608266

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: agm005479060).

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 agm005479060
data_agm005479060
_cell_length_a     8.80329
_cell_length_b     8.80329
_cell_length_c     4.38389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.91962
_cell_volume       111.05984
_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 0.58691 0.41309 0.75000 1.00000
  Re2 Re 0.95693 0.04307 0.75000 1.00000
  Re3 Re 0.04307 0.95693 0.25000 1.00000
  Re4 Re 0.41309 0.58691 0.25000 1.00000
  Se1 Se 0.33025 0.66975 0.75000 1.00000
  Se2 Se 0.66975 0.33025 0.25000 1.00000
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