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Tb8Ge3S5

Alexandria ALEX

Alex-ID: agm009348309 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb8Ge3S5
Alex-ID
agm009348309
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
371.88
ų
晶胞参数 a
8.0631
Å
晶胞参数 b
8.0631
Å
晶胞参数 c
8.0631
Å
α 角
60.14
°
β 角
60.14
°
γ 角
60.14
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8Ge3S5
Tb
8.00 · 50.0%
Ge
3.00 · 18.8%
S
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-1.8399
eV/atom
校正后总能量
-100.9864
eV
原始总能量
-97.6691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
2.7657
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Tb2GeS Tb3GeS2

计算时间

2024-04-24 09:33:17.086866

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: agm009348309).

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 agm009348309
data_agm009348309
_cell_length_a     8.06313
_cell_length_b     8.06313
_cell_length_c     8.06313
_cell_angle_alpha  60.14326
_cell_angle_beta   60.14326
_cell_angle_gamma  60.14326
_cell_volume       371.88078
_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 0.75224 0.24998 0.24998 1.00000
  Tb2 Tb 0.24998 0.75224 0.24998 1.00000
  Tb3 Tb 0.24998 0.24998 0.75224 1.00000
  Tb4 Tb 0.74968 0.74968 0.74968 1.00000
  Tb5 Tb 0.24776 0.75002 0.75002 1.00000
  Tb6 Tb 0.75002 0.24776 0.75002 1.00000
  Tb7 Tb 0.75002 0.75002 0.24776 1.00000
  Tb8 Tb 0.25032 0.25032 0.25032 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.50000 0.50000 1.00000
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