Tl9SO3

Alexandria ALEX

Alex-ID: agm005996316 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Tl9SO3

Alex-ID

agm005996316

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

759.80

Å³

晶胞参数 a

9.7026

晶胞参数 b

9.5636

晶胞参数 c

10.6807

α 角

74.22

β 角

62.99

γ 角

59.52

组成

元素组成（原子分数）

组成信息

化学式

Tl9SO3

18.00 · 69.2%

2.00 · 7.7%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1418

eV/atom

形成能

-0.6061

eV/atom

校正后总能量

-96.3550

原始总能量

-90.8143

电子结构

间接带隙

0.0280

直接带隙

0.0759

费米能级态密度

5.1467

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_405_spg9

分解产物

Tl2SO4 Tl2S Tl

计算时间

2023-08-10 13:29:14.407054

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: agm005996316).

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 agm005996316
data_agm005996316
_cell_length_a     9.70260
_cell_length_b     9.56358
_cell_length_c     10.68071
_cell_angle_alpha  74.21703
_cell_angle_beta   62.98581
_cell_angle_gamma  59.51800
_cell_volume       759.79706
_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 0.34632 0.16059 0.31436 1.00000
  Tl2 Tl 0.17872 0.66059 0.81436 1.00000
  Tl3 Tl 0.44888 0.31486 0.95707 1.00000
  Tl4 Tl 0.27920 0.81486 0.45707 1.00000
  Tl5 Tl 0.11529 0.10350 0.69541 1.00000
  Tl6 Tl 0.08579 0.60350 0.19541 1.00000
  Tl7 Tl 0.68324 0.76995 0.13765 1.00000
  Tl8 Tl 0.40916 0.26996 0.63765 1.00000
  Tl9 Tl 0.92972 0.99414 0.39538 1.00000
  Tl10 Tl 0.68076 0.49414 0.89538 1.00000
  Tl11 Tl 0.51870 0.80122 0.64451 1.00000
  Tl12 Tl 0.03557 0.30122 0.14451 1.00000
  Tl13 Tl 0.50864 0.44330 0.28463 1.00000
  Tl14 Tl 0.76342 0.94330 0.78463 1.00000
  Tl15 Tl 0.79283 0.34896 0.53656 1.00000
  Tl16 Tl 0.32166 0.84896 0.03656 1.00000
  Tl17 Tl 0.81984 0.07884 0.07245 1.00000
  Tl18 Tl 0.02886 0.57884 0.57245 1.00000
  S1 S 0.93314 0.51113 0.92826 1.00000
  S2 S 0.62747 0.01113 0.42826 1.00000
  O1 O 0.76450 0.55165 0.64712 1.00000
  O2 O 0.03672 0.05165 0.14712 1.00000
  O3 O 0.98241 0.94274 0.83792 1.00000
  O4 O 0.23693 0.44274 0.33792 1.00000
  O5 O 0.61479 0.23662 0.72651 1.00000
  O6 O 0.42208 0.73662 0.22651 1.00000

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