Tb6S8O

Alexandria ALEX

Alex-ID: agm072883160 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb6S8O

Alex-ID

agm072883160

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

381.07

Å³

晶胞参数 a

6.6708

晶胞参数 b

6.8670

晶胞参数 c

8.9114

α 角

72.11

β 角

81.82

γ 角

80.23

组成

元素组成（原子分数）

组成信息

化学式

Tb6S8O

6.00 · 40.0%

8.00 · 53.3%

1.00 · 6.7%

能量与稳定性

凸包上方能量

0.1357

eV/atom

形成能

-2.5388

eV/atom

校正后总能量

-103.8540

原始总能量

-97.8440

电子结构

间接带隙

1.7220

直接带隙

2.0518

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_203_spg2

分解产物

Tb2SO2 Tb2S3

计算时间

2024-10-07 01:19:17.826334

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: agm072883160).

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 agm072883160
data_agm072883160
_cell_length_a     6.67078
_cell_length_b     6.86697
_cell_length_c     8.91137
_cell_angle_alpha  72.11137
_cell_angle_beta   81.81886
_cell_angle_gamma  80.23175
_cell_volume       381.07115
_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 0.19427 0.67500 0.05313 1.00000
  Tb2 Tb 0.54975 0.29152 0.38798 1.00000
  Tb3 Tb 0.88301 0.94579 0.73220 1.00000
  Tb4 Tb 0.80573 0.32500 0.94687 1.00000
  Tb5 Tb 0.45025 0.70848 0.61202 1.00000
  Tb6 Tb 0.11699 0.05421 0.26780 1.00000
  S1 S 0.32848 0.67297 0.33281 1.00000
  S2 S 0.67152 0.32703 0.66719 1.00000
  S3 S 0.11030 0.57249 0.79907 1.00000
  S4 S 0.77707 0.91130 0.46066 1.00000
  S5 S 0.43361 0.25987 0.12049 1.00000
  S6 S 0.88970 0.42751 0.20093 1.00000
  S7 S 0.22293 0.08870 0.53934 1.00000
  S8 S 0.56639 0.74013 0.87951 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000

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