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Tm3UIn3Te8

Alexandria ALEX

Alex-ID: agm004699666 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tm3UIn3Te8
Alex-ID
agm004699666
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
534.42
ų
晶胞参数 a
8.6947
Å
晶胞参数 b
8.6955
Å
晶胞参数 c
9.5821
Å
α 角
116.98
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm3UIn3Te8
Tm
3.00 · 20.0%
U
1.00 · 6.7%
In
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-0.8695
eV/atom
校正后总能量
-71.1882
eV
原始总能量
-71.1882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
5.5620
总磁矩
2.0209
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

UTe2 Tm2Te3 In InTe

计算时间

2023-02-08 14:43:32.044290

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: agm004699666).

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 agm004699666
data_agm004699666
_cell_length_a     8.69467
_cell_length_b     8.69547
_cell_length_c     9.58213
_cell_angle_alpha  116.98243
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99692
_cell_volume       534.41956
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26098 0.52196 0.28445 1.00000
  Te2 Te 0.73902 0.47804 0.71555 1.00000
  Te3 Te 0.76027 0.52055 0.28326 1.00000
  Te4 Te 0.23973 0.47945 0.71674 1.00000
  Te5 Te 0.76001 0.02315 0.28416 1.00000
  Te6 Te 0.23999 0.97685 0.71584 1.00000
  Te7 Te 0.26314 0.02315 0.28416 1.00000
  Te8 Te 0.73686 0.97685 0.71584 1.00000
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