导航

HEAS Data Platform · 材料科学计算数据库

UTl2Cd2O6

Alexandria ALEX

Alex-ID: agm004580995 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
UTl2Cd2O6
Alex-ID
agm004580995
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
198.99
ų
晶胞参数 a
5.8707
Å
晶胞参数 b
5.8707
Å
晶胞参数 c
6.9545
Å
α 角
99.49
°
β 角
99.49
°
γ 角
118.68
°

组成

元素组成（原子分数）
组成信息
化学式
UTl2Cd2O6
U
1.00 · 9.1%
Tl
2.00 · 18.2%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0642
eV/atom
形成能
-2.0416
eV/atom
校正后总能量
-70.0742
eV
原始总能量
-65.8605
eV

电子结构

间接带隙
1.4469
eV
直接带隙
1.4528
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

UTl4O5 U3Tl4CdO12 CdO

计算时间

2022-06-24 11:01:19.759860

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: agm004580995).

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 agm004580995
data_agm004580995
_cell_length_a     5.87067
_cell_length_b     5.87067
_cell_length_c     6.95446
_cell_angle_alpha  99.48668
_cell_angle_beta   99.48668
_cell_angle_gamma  118.68249
_cell_volume       198.98617
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.82522 0.17478 0.00000 1.00000
  Tl2 Tl 0.17478 0.82522 0.00000 1.00000
  Cd1 Cd 0.33645 0.66355 0.50000 1.00000
  Cd2 Cd 0.66355 0.33645 0.50000 1.00000
  O1 O 0.76767 0.76767 0.67957 1.00000
  O2 O 0.05783 0.36090 0.67699 1.00000
  O3 O 0.23233 0.23233 0.32043 1.00000
  O4 O 0.36090 0.05783 0.67699 1.00000
  O5 O 0.94217 0.63910 0.32301 1.00000
  O6 O 0.63910 0.94217 0.32301 1.00000
获取直接链接