UTl2Se3

Alexandria ALEX

Alex-ID: agm005671936 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

UTl2Se3

Alex-ID

agm005671936

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

744.89

Å³

晶胞参数 a

7.7952

晶胞参数 b

7.7952

晶胞参数 c

13.6306

α 角

101.68

β 角

101.68

γ 角

106.98

组成

元素组成（原子分数）

组成信息

化学式

UTl2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-0.8163

eV/atom

校正后总能量

-125.5624

原始总能量

-125.5624

电子结构

间接带隙

0.0271

直接带隙

0.0271

费米能级态密度

18.7562

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

UTl2Se3

计算时间

2023-08-24 21:40:20.340493

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: agm005671936).

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 agm005671936
data_agm005671936
_cell_length_a     7.79518
_cell_length_b     7.79518
_cell_length_c     13.63057
_cell_angle_alpha  101.67929
_cell_angle_beta   101.67929
_cell_angle_gamma  106.98097
_cell_volume       744.88504
_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
  U1 U 0.91548 0.91548 0.83097 1.00000
  U2 U 0.33452 0.83452 0.66903 1.00000
  U3 U 0.16548 0.66548 0.33097 1.00000
  U4 U 0.08452 0.08452 0.16903 1.00000
  Tl1 Tl 0.99749 0.49749 0.99498 1.00000
  Tl2 Tl 0.42294 0.42294 0.84588 1.00000
  Tl3 Tl 0.82706 0.32706 0.65412 1.00000
  Tl4 Tl 0.25251 0.25251 0.50502 1.00000
  Tl5 Tl 0.74749 0.74749 0.49498 1.00000
  Tl6 Tl 0.67294 0.17294 0.34588 1.00000
  Tl7 Tl 0.57706 0.57706 0.15412 1.00000
  Tl8 Tl 0.50251 0.00251 0.00502 1.00000
  Se1 Se 0.15454 0.69586 0.81480 1.00000
  Se2 Se 0.66026 0.11895 0.81480 1.00000
  Se3 Se 0.09546 0.05415 0.68520 1.00000
  Se4 Se 0.58974 0.63105 0.68520 1.00000
  Se5 Se 0.05290 0.55290 0.50000 1.00000
  Se6 Se 0.44710 0.94710 0.50000 1.00000
  Se7 Se 0.36895 0.41026 0.31480 1.00000
  Se8 Se 0.94585 0.90454 0.31480 1.00000
  Se9 Se 0.88105 0.33974 0.18520 1.00000
  Se10 Se 0.30414 0.84546 0.18520 1.00000
  Se11 Se 0.19710 0.19710 0.00000 1.00000
  Se12 Se 0.80290 0.80290 1.00000 1.00000

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