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KRb4Tl3Br8

Alexandria ALEX

Alex-ID: agm077684596 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
KRb4Tl3Br8
Alex-ID
agm077684596
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
648.93
ų
晶胞参数 a
9.7140
Å
晶胞参数 b
9.7140
Å
晶胞参数 c
9.7140
Å
α 角
60.05
°
β 角
60.05
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
KRb4Tl3Br8
K
1.00 · 6.3%
Rb
4.00 · 25.0%
Tl
3.00 · 18.8%
Br
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-1.4153
eV/atom
校正后总能量
-48.0993
eV
原始总能量
-48.0993
eV

电子结构

间接带隙
3.5276
eV
直接带隙
3.5276
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_146_spg166

分解产物

Rb3TlBr4 KRb(TlBr2)2

计算时间

2025-01-09 15:48:47

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: agm077684596).

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 agm077684596
data_agm077684596
_cell_length_a     9.71402
_cell_length_b     9.71402
_cell_length_c     9.71402
_cell_angle_alpha  60.05237
_cell_angle_beta   60.05237
_cell_angle_gamma  60.05237
_cell_volume       648.92917
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.75402 0.24130 0.75402 1.00000
  Br2 Br 0.24598 0.75870 0.24598 1.00000
  Br3 Br 0.24130 0.75402 0.75402 1.00000
  Br4 Br 0.75870 0.24598 0.24598 1.00000
  Br5 Br 0.75402 0.75402 0.24130 1.00000
  Br6 Br 0.24598 0.24598 0.75870 1.00000
  Br7 Br 0.24757 0.24757 0.24757 1.00000
  Br8 Br 0.75243 0.75243 0.75243 1.00000
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