Tl2SO3

Alexandria ALEX

Alex-ID: agm005283152 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Tl2SO3

Alex-ID

agm005283152

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

548.80

Å³

晶胞参数 a

8.9768

晶胞参数 b

5.1723

晶胞参数 c

12.4519

α 角

71.66

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tl2SO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0855

eV/atom

形成能

-1.5349

eV/atom

校正后总能量

-131.7766

原始总能量

-120.6953

电子结构

间接带隙

2.6137

直接带隙

2.7885

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_4496_spg14

分解产物

Tl2SO4 Tl2S

计算时间

2023-05-10 04:15:30.054167

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: agm005283152).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005283152
data_agm005283152
_cell_length_a     8.97683
_cell_length_b     5.17232
_cell_length_c     12.45189
_cell_angle_alpha  71.66259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       548.79544
_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 0.47582 0.11590 0.14941 1.00000
  Tl2 Tl 0.35141 0.69895 0.58346 1.00000
  Tl3 Tl 0.97582 0.88410 0.35059 1.00000
  Tl4 Tl 0.85141 0.30105 0.91654 1.00000
  Tl5 Tl 0.14859 0.69895 0.08346 1.00000
  Tl6 Tl 0.02418 0.11590 0.64941 1.00000
  Tl7 Tl 0.64859 0.30105 0.41654 1.00000
  Tl8 Tl 0.52418 0.88410 0.85059 1.00000
  S1 S 0.74714 0.61791 0.61446 1.00000
  S2 S 0.24714 0.38209 0.88554 1.00000
  S3 S 0.25286 0.38209 0.38554 1.00000
  S4 S 0.75286 0.61791 0.11446 1.00000
  O1 O 0.25108 0.68066 0.88652 1.00000
  O2 O 0.90265 0.73673 0.57160 1.00000
  O3 O 0.63706 0.76059 0.51713 1.00000
  O4 O 0.40265 0.26327 0.92840 1.00000
  O5 O 0.13706 0.23941 0.98287 1.00000
  O6 O 0.75108 0.31934 0.61348 1.00000
  O7 O 0.24892 0.68066 0.38652 1.00000
  O8 O 0.36294 0.23941 0.48287 1.00000
  O9 O 0.09735 0.26327 0.42840 1.00000
  O10 O 0.86294 0.76059 0.01713 1.00000
  O11 O 0.59735 0.73673 0.07160 1.00000
  O12 O 0.74892 0.31934 0.11348 1.00000

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