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Tb3S13

Alexandria ALEX

Alex-ID: agm007809361 · 空间群: Pm (#6)

基础信息

化学式
Tb3S13
Alex-ID
agm007809361
元素数
2
位点数
16
空间群
Pm (#6)
晶系
monoclinic
体积
482.26
ų
晶胞参数 a
11.4537
Å
晶胞参数 b
5.3945
Å
晶胞参数 c
7.8290
Å
α 角
94.47
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3S13
Tb
3.00 · 18.8%
S
13.00 · 81.3%

能量与稳定性

凸包上方能量
0.1295
eV/atom
形成能
-1.3268
eV/atom
校正后总能量
-88.7832
eV
原始总能量
-80.1582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2654
eV
费米能级态密度
4.8415
总磁矩
0.8806
μB

其他信息

原型 ID

A3B13_7_spg38

分解产物

Tb10S19 TbS18

计算时间

2024-05-15 18:40:52.343795

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: agm007809361).

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 agm007809361
data_agm007809361
_cell_length_a     11.45368
_cell_length_b     5.39446
_cell_length_c     7.82902
_cell_angle_alpha  94.47028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.25554
_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 0.15249 0.97126 0.87328 1.00000
  Tb2 Tb 0.50000 0.29940 0.87803 1.00000
  Tb3 Tb 0.84751 0.97126 0.87328 1.00000
  S1 S 0.34308 0.03274 0.64246 1.00000
  S2 S 0.32339 0.41401 0.65871 1.00000
  S3 S 0.24569 0.46791 0.90244 1.00000
  S4 S 0.50000 0.82539 0.98094 1.00000
  S5 S 0.50000 0.30375 0.24145 1.00000
  S6 S 0.50000 0.93026 0.23839 1.00000
  S7 S 0.65692 0.03274 0.64246 1.00000
  S8 S 0.67661 0.41401 0.65871 1.00000
  S9 S 0.75431 0.46791 0.90244 1.00000
  S10 S 0.00000 0.14793 0.64955 1.00000
  S11 S 0.00000 0.75730 0.63938 1.00000
  S12 S 0.00000 0.17653 0.11553 1.00000
  S13 S 0.00000 0.78742 0.10351 1.00000
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