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CaU2(TlSe3)2

Alexandria ALEX

Alex-ID: agm033295675 · 空间群: C2/m (#12)

基础信息

化学式
CaU2(TlSe3)2
Alex-ID
agm033295675
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
355.93
ų
晶胞参数 a
7.2794
Å
晶胞参数 b
7.2794
Å
晶胞参数 c
8.1096
Å
α 角
81.85
°
β 角
98.15
°
γ 角
59.76
°

组成

元素组成(原子分数)
组成信息
化学式
CaU2(TlSe3)2
Ca
1.00 · 9.1%
U
2.00 · 18.2%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1331
eV/atom
校正后总能量
-62.7187
eV
原始总能量
-62.7187
eV

电子结构

间接带隙
0.0192
eV
直接带隙
0.0198
eV
费米能级态密度
11.0383
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

CaU2(TlSe3)2

计算时间

2024-12-30 23:27:01

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: agm033295675).

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 agm033295675
data_agm033295675
_cell_length_a     7.27944
_cell_length_b     7.27944
_cell_length_c     8.10965
_cell_angle_alpha  81.85220
_cell_angle_beta   98.14780
_cell_angle_gamma  59.76455
_cell_volume       355.93376
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33420 0.33420 0.00000 1.00000
  U2 U 0.66580 0.66580 0.00000 1.00000
  Tl1 Tl 0.83768 0.83768 0.50000 1.00000
  Tl2 Tl 0.16232 0.16232 0.50000 1.00000
  Se1 Se 0.28365 0.71635 0.79883 1.00000
  Se2 Se 0.58613 0.06239 0.79757 1.00000
  Se3 Se 0.71635 0.28365 0.20117 1.00000
  Se4 Se 0.93761 0.41387 0.79757 1.00000
  Se5 Se 0.41387 0.93761 0.20243 1.00000
  Se6 Se 0.06239 0.58613 0.20243 1.00000
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