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Rb2Ti2Br7

Alexandria ALEX

Alex-ID: agm003326041 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Ti2Br7
Alex-ID
agm003326041
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
449.28
ų
晶胞参数 a
7.5295
Å
晶胞参数 b
8.8152
Å
晶胞参数 c
8.8152
Å
α 角
126.64
°
β 角
97.49
°
γ 角
97.49
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Ti2Br7
Rb
2.00 · 18.2%
Ti
2.00 · 18.2%
Br
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1254
eV/atom
形成能
-1.2755
eV/atom
校正后总能量
-43.4656
eV
原始总能量
-43.4656
eV

电子结构

间接带隙
0.3447
eV
直接带隙
0.3628
eV
费米能级态密度
0.7991
总磁矩
1.0042
μB

其他信息

原型 ID

A2B2C7_323_spg12

分解产物

Rb3Ti2Br9 TiBr2 RbBr

计算时间

2022-01-22 14:21:37.014270

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: agm003326041).

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 agm003326041
data_agm003326041
_cell_length_a     7.52953
_cell_length_b     8.81518
_cell_length_c     8.81518
_cell_angle_alpha  126.63946
_cell_angle_beta   97.48852
_cell_angle_gamma  97.48852
_cell_volume       449.27717
_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 0.50000 0.30771 0.69229 1.00000
  Rb2 Rb 0.50000 0.69229 0.30771 1.00000
  Ti1 Ti 0.91269 0.31095 0.31095 1.00000
  Ti2 Ti 0.08731 0.68905 0.68905 1.00000
  Br1 Br 0.21590 0.91244 0.61622 1.00000
  Br2 Br 0.78410 0.38378 0.08756 1.00000
  Br3 Br 0.78410 0.08756 0.38378 1.00000
  Br4 Br 0.21590 0.61622 0.91244 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.74624 0.55498 0.55498 1.00000
  Br7 Br 0.25376 0.44502 0.44502 1.00000
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