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Re2Br

Alexandria ALEX

Alex-ID: agm005459099 · 空间群: C2/m (#12)

基础信息

化学式
Re2Br
Alex-ID
agm005459099
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
149.65
ų
晶胞参数 a
8.8587
Å
晶胞参数 b
8.8587
Å
晶胞参数 c
5.7312
Å
α 角
81.00
°
β 角
81.00
°
γ 角
19.70
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Br
Re
4.00 · 66.7%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.6228
eV/atom
形成能
0.5451
eV/atom
校正后总能量
-49.8677
eV
原始总能量
-49.8677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
2.6221
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1951_spg12

分解产物

ReBr6 Re

计算时间

2023-03-22 17:07:12.040957

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: agm005459099).

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 agm005459099
data_agm005459099
_cell_length_a     8.85872
_cell_length_b     8.85872
_cell_length_c     5.73117
_cell_angle_alpha  80.99643
_cell_angle_beta   80.99643
_cell_angle_gamma  19.69505
_cell_volume       149.65238
_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 0.29598 0.29598 0.59209 1.00000
  Re2 Re 0.70988 0.70988 0.88530 1.00000
  Re3 Re 0.29012 0.29012 0.11470 1.00000
  Re4 Re 0.70402 0.70402 0.40791 1.00000
  Br1 Br 0.90680 0.90680 0.29563 1.00000
  Br2 Br 0.09320 0.09320 0.70437 1.00000
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