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Tl2Cu(SO3)2

Alexandria ALEX

Alex-ID: agm005508554 · 空间群: C2/m (#12)

基础信息

化学式
Tl2Cu(SO3)2
Alex-ID
agm005508554
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
180.82
ų
晶胞参数 a
5.6609
Å
晶胞参数 b
5.6609
Å
晶胞参数 c
7.6478
Å
α 角
67.59
°
β 角
67.59
°
γ 角
54.78
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Cu(SO3)2
Tl
2.00 · 18.2%
Cu
1.00 · 9.1%
S
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1171
eV/atom
形成能
-1.4980
eV/atom
校正后总能量
-63.3749
eV
原始总能量
-57.8343
eV

电子结构

间接带隙
0.3432
eV
直接带隙
0.7677
eV
费米能级态密度
0.0074
总磁矩
1.0249
μB

其他信息

原型 ID

AB2C2D6_187_spg166

分解产物

CuSO4 CuS Tl2SO4

计算时间

2023-03-15 11:03:14.241109

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: agm005508554).

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 agm005508554
data_agm005508554
_cell_length_a     5.66090
_cell_length_b     5.66090
_cell_length_c     7.64776
_cell_angle_alpha  67.59079
_cell_angle_beta   67.59079
_cell_angle_gamma  54.77897
_cell_volume       180.81989
_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 0.29594 0.29594 0.63554 1.00000
  Tl2 Tl 0.70406 0.70406 0.36446 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.11859 0.11859 0.10416 1.00000
  S2 S 0.88141 0.88141 0.89584 1.00000
  O1 O 0.78896 0.78896 0.78195 1.00000
  O2 O 0.74958 0.22348 0.81660 1.00000
  O3 O 0.21104 0.21104 0.21805 1.00000
  O4 O 0.77652 0.25042 0.18340 1.00000
  O5 O 0.22348 0.74958 0.81660 1.00000
  O6 O 0.25042 0.77652 0.18340 1.00000
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