Tl9SeO3

Alexandria ALEX

Alex-ID: agm005995374 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Tl9SeO3

Alex-ID

agm005995374

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

769.38

Å³

晶胞参数 a

9.2632

晶胞参数 b

9.3224

晶胞参数 c

11.2932

α 角

74.47

β 角

65.79

γ 角

60.21

组成

元素组成（原子分数）

组成信息

化学式

Tl9SeO3

18.00 · 69.2%

2.00 · 7.7%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.0696

eV/atom

形成能

-0.5809

eV/atom

校正后总能量

-94.4266

原始总能量

-90.2129

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

6.4354

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_406_spg9

分解产物

Tl2O Tl Tl2Se

计算时间

2023-08-10 15:39:38.280679

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: agm005995374).

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 agm005995374
data_agm005995374
_cell_length_a     9.26325
_cell_length_b     9.32237
_cell_length_c     11.29324
_cell_angle_alpha  74.47248
_cell_angle_beta   65.78743
_cell_angle_gamma  60.20960
_cell_volume       769.37824
_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 0.25300 0.18773 0.33273 1.00000
  Tl2 Tl 0.22655 0.68773 0.83273 1.00000
  Tl3 Tl 0.42761 0.30125 0.96189 1.00000
  Tl4 Tl 0.30925 0.80125 0.46189 1.00000
  Tl5 Tl 0.09862 0.12903 0.69825 1.00000
  Tl6 Tl 0.07409 0.62903 0.19825 1.00000
  Tl7 Tl 0.66682 0.75668 0.12771 1.00000
  Tl8 Tl 0.44879 0.25668 0.62771 1.00000
  Tl9 Tl 0.86134 0.03229 0.39146 1.00000
  Tl10 Tl 0.71491 0.53229 0.89146 1.00000
  Tl11 Tl 0.54135 0.83005 0.63799 1.00000
  Tl12 Tl 0.99061 0.33005 0.13799 1.00000
  Tl13 Tl 0.49936 0.43842 0.28508 1.00000
  Tl14 Tl 0.77714 0.93842 0.78508 1.00000
  Tl15 Tl 0.76828 0.37976 0.56036 1.00000
  Tl16 Tl 0.29160 0.87976 0.06036 1.00000
  Tl17 Tl 0.80102 0.09314 0.06014 1.00000
  Tl18 Tl 0.04570 0.59314 0.56014 1.00000
  Se1 Se 0.10666 0.35861 0.85315 1.00000
  Se2 Se 0.68158 0.85861 0.35315 1.00000
  O1 O 0.77247 0.56693 0.66391 1.00000
  O2 O 0.99669 0.06693 0.16391 1.00000
  O3 O 0.98876 0.94861 0.85237 1.00000
  O4 O 0.21026 0.44861 0.35237 1.00000
  O5 O 0.61638 0.23500 0.75279 1.00000
  O6 O 0.39583 0.73500 0.25279 1.00000

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