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Tb3Pr3AgTe8

Alexandria ALEX

Alex-ID: agm004697477 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3Pr3AgTe8
Alex-ID
agm004697477
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
493.17
ų
晶胞参数 a
8.8589
Å
晶胞参数 b
8.8585
Å
晶胞参数 c
8.8775
Å
α 角
119.93
°
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
Tb3Pr3AgTe8
Tb
3.00 · 20.0%
Pr
3.00 · 20.0%
Ag
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1050
eV/atom
形成能
-1.2502
eV/atom
校正后总能量
-74.9864
eV
原始总能量
-74.9864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6189
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Pr5Te6 Pr2Te3 Tb3Te4 Ag

计算时间

2023-02-08 06:20:11.323608

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: agm004697477).

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 agm004697477
data_agm004697477
_cell_length_a     8.85890
_cell_length_b     8.85852
_cell_length_c     8.87754
_cell_angle_alpha  119.92772
_cell_angle_beta   90.00159
_cell_angle_gamma  119.99785
_cell_volume       493.17400
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25378 0.50756 0.26133 1.00000
  Te2 Te 0.74622 0.49244 0.73867 1.00000
  Te3 Te 0.74892 0.49786 0.25696 1.00000
  Te4 Te 0.25108 0.50214 0.74304 1.00000
  Te5 Te 0.74887 0.00805 0.25690 1.00000
  Te6 Te 0.25113 0.99195 0.74310 1.00000
  Te7 Te 0.25917 0.00803 0.25690 1.00000
  Te8 Te 0.74083 0.99197 0.74310 1.00000
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