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Cs3Tb3ThTe8

Alexandria ALEX

Alex-ID: agm004699992 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs3Tb3ThTe8
Alex-ID
agm004699992
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
644.88
ų
晶胞参数 a
9.0443
Å
晶胞参数 b
9.0439
Å
晶胞参数 c
10.4978
Å
α 角
115.54
°
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
Cs3Tb3ThTe8
Cs
3.00 · 20.0%
Tb
3.00 · 20.0%
Th
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-1.3718
eV/atom
校正后总能量
-69.5986
eV
原始总能量
-69.5986
eV

电子结构

间接带隙
1.3114
eV
直接带隙
1.3114
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Cs2Tb2ThTe6 CsTbTe2

计算时间

2023-02-24 11:02:15.263274

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: agm004699992).

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 agm004699992
data_agm004699992
_cell_length_a     9.04426
_cell_length_b     9.04385
_cell_length_c     10.49777
_cell_angle_alpha  115.54195
_cell_angle_beta   89.99972
_cell_angle_gamma  120.00304
_cell_volume       644.88357
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.27025 0.54049 0.31097 1.00000
  Te2 Te 0.72975 0.45951 0.68903 1.00000
  Te3 Te 0.76783 0.53567 0.30934 1.00000
  Te4 Te 0.23217 0.46433 0.69066 1.00000
  Te5 Te 0.76788 0.04125 0.30937 1.00000
  Te6 Te 0.23212 0.95875 0.69063 1.00000
  Te7 Te 0.27337 0.04125 0.30937 1.00000
  Te8 Te 0.72663 0.95875 0.69063 1.00000
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