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Tl2CuBr4

Alexandria ALEX

Alex-ID: agm012914092 · 空间群: I4/mmm (#139)

基础信息

化学式
Tl2CuBr4
Alex-ID
agm012914092
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
255.27
ų
晶胞参数 a
6.9536
Å
晶胞参数 b
6.9536
Å
晶胞参数 c
6.9536
Å
α 角
113.52
°
β 角
113.52
°
γ 角
101.64
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2CuBr4
Tl
2.00 · 28.6%
Cu
1.00 · 14.3%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.5995
eV/atom
校正后总能量
-19.7803
eV
原始总能量
-19.7803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5175
eV
费米能级态密度
1.8731
总磁矩
0.9038
μB

其他信息

原型 ID

AB2C4_115_spg139

分解产物

Tl(CuBr2)2 TlBr2 TlBr

计算时间

2025-04-18 00:56:33

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: agm012914092).

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 agm012914092
data_agm012914092
_cell_length_a     6.95360
_cell_length_b     6.95360
_cell_length_c     6.95360
_cell_angle_alpha  113.52362
_cell_angle_beta   113.52362
_cell_angle_gamma  101.63907
_cell_volume       255.26867
_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
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.22667 0.77333 0.00000 1.00000
  Br2 Br 0.77333 0.22667 0.00000 1.00000
  Br3 Br 0.22667 0.22667 0.45333 1.00000
  Br4 Br 0.77333 0.77333 0.54667 1.00000
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