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Rb8AcBr4

Alexandria ALEX

Alex-ID: agm097657917 · 空间群: P1 (#1)

基础信息

化学式
Rb8AcBr4
Alex-ID
agm097657917
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
747.94
ų
晶胞参数 a
4.5762
Å
晶胞参数 b
14.7771
Å
晶胞参数 c
13.4431
Å
α 角
55.36
°
β 角
90.18
°
γ 角
90.19
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8AcBr4
Rb
8.00 · 61.5%
Ac
1.00 · 7.7%
Br
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1988
eV/atom
形成能
-0.8774
eV/atom
校正后总能量
-29.9470
eV
原始总能量
-29.9470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
6.4986
总磁矩
1.3530
μB

其他信息

原型 ID

AB4C8_777_spg1

分解产物

Rb Ac RbBr

计算时间

2025-06-02 12:58:07

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: agm097657917).

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 agm097657917
data_agm097657917
_cell_length_a     4.57623
_cell_length_b     14.77710
_cell_length_c     13.44306
_cell_angle_alpha  55.36205
_cell_angle_beta   90.17711
_cell_angle_gamma  90.19032
_cell_volume       747.93850
_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 0.84049 0.25951 0.03198 1.00000
  Rb2 Rb 0.84356 0.66733 0.30599 1.00000
  Rb3 Rb 0.85404 0.61703 0.71734 1.00000
  Rb4 Rb 0.84189 0.07737 0.64523 1.00000
  Rb5 Rb 0.34433 0.95497 0.40572 1.00000
  Rb6 Rb 0.34780 0.36375 0.26844 1.00000
  Rb7 Rb 0.34976 0.34187 0.66519 1.00000
  Rb8 Rb 0.35438 0.72304 0.94043 1.00000
  Ac1 Ac 0.33820 0.99115 0.00339 1.00000
  Br1 Br 0.84039 0.95888 0.19827 1.00000
  Br2 Br 0.85056 0.50919 0.02609 1.00000
  Br3 Br 0.84869 0.38129 0.45172 1.00000
  Br4 Br 0.84591 0.15463 0.34022 1.00000
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