Tb(TlS)3

Alexandria ALEX

Alex-ID: agm044773364 · 空间群: I4_132 (#214)

Alexandria Database API

基础信息

化学式

Tb(TlS)3

Alex-ID

agm044773364

元素数

位点数

空间群

I4_132 (#214)

晶系

cubic

体积

839.29

Å³

晶胞参数 a

10.2923

晶胞参数 b

10.2923

晶胞参数 c

10.2923

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Tb(TlS)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-1.2879

eV/atom

校正后总能量

-132.5149

原始总能量

-124.5533

电子结构

间接带隙

1.6568

直接带隙

1.8383

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_79_spg214

分解产物

Tb(TlS)3

计算时间

2024-11-13 18:12:53.498208

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: agm044773364).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm044773364
data_agm044773364
_cell_length_a     10.29229
_cell_length_b     10.29229
_cell_length_c     10.29229
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       839.29292
_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 0.00000 0.25000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.25000 1.00000
  Tb3 Tb 0.25000 0.25000 0.25000 1.00000
  Tb4 Tb 0.25000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00240 0.75120 0.00120 1.00000
  Tl2 Tl 0.75120 0.25000 0.74880 1.00000
  Tl3 Tl 0.00120 0.00240 0.75120 1.00000
  Tl4 Tl 0.00120 0.49880 0.25000 1.00000
  Tl5 Tl 0.25000 0.74880 0.75120 1.00000
  Tl6 Tl 0.25000 0.00120 0.49880 1.00000
  Tl7 Tl 0.74880 0.75120 0.25000 1.00000
  Tl8 Tl 0.49880 0.74880 0.49760 1.00000
  Tl9 Tl 0.49880 0.25000 0.00120 1.00000
  Tl10 Tl 0.74880 0.49760 0.49880 1.00000
  Tl11 Tl 0.49760 0.49880 0.74880 1.00000
  Tl12 Tl 0.75120 0.00120 0.00240 1.00000
  S1 S 0.23322 0.46644 0.48322 1.00000
  S2 S 0.26678 0.01678 0.03356 1.00000
  S3 S 0.48322 0.75000 0.01678 1.00000
  S4 S 0.01678 0.48322 0.75000 1.00000
  S5 S 0.46644 0.48322 0.23322 1.00000
  S6 S 0.03356 0.26678 0.01678 1.00000
  S7 S 0.48322 0.23322 0.46644 1.00000
  S8 S 0.23322 0.26678 0.75000 1.00000
  S9 S 0.01678 0.03356 0.26678 1.00000
  S10 S 0.26678 0.75000 0.23322 1.00000
  S11 S 0.75000 0.23322 0.26678 1.00000
  S12 S 0.75000 0.01678 0.48322 1.00000

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