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UTl3(Te3Rh)2

Alexandria ALEX

Alex-ID: agm004645697 · 空间群: C2/m (#12)

基础信息

化学式
UTl3(Te3Rh)2
Alex-ID
agm004645697
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
355.72
ų
晶胞参数 a
6.8425
Å
晶胞参数 b
6.8425
Å
晶胞参数 c
9.1421
Å
α 角
97.71
°
β 角
97.71
°
γ 角
120.34
°

组成

元素组成(原子分数)
组成信息
化学式
UTl3(Te3Rh)2
U
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0816
eV/atom
形成能
-0.3725
eV/atom
校正后总能量
-56.4094
eV
原始总能量
-56.4094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
10.9146
总磁矩
1.6381
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

UTl2Te3 Tl2Te URh3 Te2Rh

计算时间

2022-06-28 23:56:41.205934

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: agm004645697).

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 agm004645697
data_agm004645697
_cell_length_a     6.84254
_cell_length_b     6.84254
_cell_length_c     9.14214
_cell_angle_alpha  97.71419
_cell_angle_beta   97.71419
_cell_angle_gamma  120.33840
_cell_volume       355.71782
_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 0.00000 1.00000
  Tl1 Tl 0.15720 0.84280 0.50000 1.00000
  Tl2 Tl 0.84280 0.15720 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.93355 0.56518 0.81270 1.00000
  Te2 Te 0.69730 0.69730 0.18456 1.00000
  Te3 Te 0.06645 0.43482 0.18730 1.00000
  Te4 Te 0.56518 0.93355 0.81270 1.00000
  Te5 Te 0.30270 0.30270 0.81544 1.00000
  Te6 Te 0.43482 0.06645 0.18730 1.00000
  Rh1 Rh 0.33362 0.66638 0.00000 1.00000
  Rh2 Rh 0.66638 0.33362 0.00000 1.00000
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