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TbPaS2

Alexandria ALEX

Alex-ID: agm005665672 · 空间群: C2/c (#15)

基础信息

化学式
TbPaS2
Alex-ID
agm005665672
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
337.63
ų
晶胞参数 a
6.8279
Å
晶胞参数 b
6.7155
Å
晶胞参数 c
8.7343
Å
α 角
104.72
°
β 角
105.23
°
γ 角
109.48
°

组成

元素组成(原子分数)
组成信息
化学式
TbPaS2
Tb
4.00 · 25.0%
Pa
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0249
eV/atom
形成能
-2.1121
eV/atom
校正后总能量
-123.3376
eV
原始总能量
-118.0299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
17.1911
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2_9452_spg2

分解产物

TbPaS2

计算时间

2023-07-13 15:14:07.696895

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: agm005665672).

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 agm005665672
data_agm005665672
_cell_length_a     6.82792
_cell_length_b     6.71553
_cell_length_c     8.73431
_cell_angle_alpha  104.71852
_cell_angle_beta   105.22738
_cell_angle_gamma  109.48272
_cell_volume       337.63299
_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 0.18647 0.93647 0.87294 1.00000
  Tb2 Tb 0.93863 0.68864 0.37727 1.00000
  Tb3 Tb 0.06137 0.31136 0.62273 1.00000
  Tb4 Tb 0.81353 0.06353 0.12706 1.00000
  Pa1 Pa 0.56322 0.81322 0.62643 1.00000
  Pa2 Pa 0.68801 0.43800 0.87601 1.00000
  Pa3 Pa 0.31199 0.56200 0.12399 1.00000
  Pa4 Pa 0.43678 0.18678 0.37357 1.00000
  S1 S 0.18663 0.43755 0.37504 1.00000
  S2 S 0.56303 0.31246 0.12484 1.00000
  S3 S 0.06181 0.81238 0.12484 1.00000
  S4 S 0.31159 0.06251 0.62496 1.00000
  S5 S 0.68841 0.93749 0.37504 1.00000
  S6 S 0.93819 0.18762 0.87516 1.00000
  S7 S 0.43697 0.68754 0.87516 1.00000
  S8 S 0.81337 0.56245 0.62496 1.00000
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