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CsRb2AsBr6

Alexandria ALEX

Alex-ID: agm004955366 · 空间群: P2_1/c (#14)

基础信息

化学式
CsRb2AsBr6
Alex-ID
agm004955366
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
821.50
ų
晶胞参数 a
8.1433
Å
晶胞参数 b
8.6358
Å
晶胞参数 c
11.6824
Å
α 角
90.00
°
β 角
90.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2AsBr6
Cs
2.00 · 10.0%
Rb
4.00 · 20.0%
As
2.00 · 10.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0401
eV/atom
形成能
-1.2336
eV/atom
校正后总能量
-59.6286
eV
原始总能量
-59.6286
eV

电子结构

间接带隙
3.1372
eV
直接带隙
3.1617
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_315_spg14

分解产物

Rb3As2Br9 Cs3As2Br9 RbBr

计算时间

2022-07-17 19:44:23.875873

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: agm004955366).

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 agm004955366
data_agm004955366
_cell_length_a     8.14327
_cell_length_b     8.63579
_cell_length_c     11.68238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62324
_cell_angle_gamma  90.00000
_cell_volume       821.49794
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.02924 0.92150 0.24810 1.00000
  Rb2 Rb 0.52924 0.57850 0.74810 1.00000
  Rb3 Rb 0.97076 0.07850 0.75190 1.00000
  Rb4 Rb 0.47076 0.42150 0.25190 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.26544 0.66557 0.05964 1.00000
  Br2 Br 0.76544 0.83443 0.55964 1.00000
  Br3 Br 0.73456 0.33443 0.94036 1.00000
  Br4 Br 0.23456 0.16557 0.44036 1.00000
  Br5 Br 0.35015 0.73918 0.42581 1.00000
  Br6 Br 0.85015 0.76082 0.92581 1.00000
  Br7 Br 0.64985 0.26082 0.57419 1.00000
  Br8 Br 0.14985 0.23918 0.07419 1.00000
  Br9 Br 0.87293 0.54898 0.20835 1.00000
  Br10 Br 0.37293 0.95102 0.70835 1.00000
  Br11 Br 0.12707 0.45102 0.79165 1.00000
  Br12 Br 0.62707 0.04898 0.29165 1.00000
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