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Rb2TlAg2Br7

Alexandria ALEX

Alex-ID: agm004591013 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Rb2TlAg2Br7
Alex-ID
agm004591013
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
408.66
ų
晶胞参数 a
5.4424
Å
晶胞参数 b
5.4424
Å
晶胞参数 c
14.3276
Å
α 角
79.01
°
β 角
79.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TlAg2Br7
Rb
2.00 · 16.7%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0336
eV/atom
形成能
-0.8484
eV/atom
校正后总能量
-31.8952
eV
原始总能量
-31.8952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4334
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_14_spg139

分解产物

RbTlBr4 Rb2AgBr3 AgBr

计算时间

2022-06-25 08:57:51.299460

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: agm004591013).

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 agm004591013
data_agm004591013
_cell_length_a     5.44244
_cell_length_b     5.44244
_cell_length_c     14.32762
_cell_angle_alpha  79.00551
_cell_angle_beta   79.00551
_cell_angle_gamma  89.99892
_cell_volume       408.66005
_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 0.82087 0.82087 0.35653 1.00000
  Rb2 Rb 0.17913 0.17913 0.64347 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.59806 0.59806 0.80477 1.00000
  Ag2 Ag 0.40194 0.40194 0.19523 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.30328 0.30328 0.39118 1.00000
  Br3 Br 0.69672 0.69672 0.60882 1.00000
  Br4 Br 0.90847 0.40840 0.18215 1.00000
  Br5 Br 0.40840 0.90847 0.18215 1.00000
  Br6 Br 0.59160 0.09153 0.81785 1.00000
  Br7 Br 0.09153 0.59160 0.81785 1.00000
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