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PaTlS4

Alexandria ALEX

Alex-ID: agm005822720 · 空间群: Cmme (#67)

基础信息

化学式
PaTlS4
Alex-ID
agm005822720
元素数
3
位点数
12
空间群
Cmme (#67)
晶系
orthorhombic
体积
306.74
ų
晶胞参数 a
6.2438
Å
晶胞参数 b
6.2438
Å
晶胞参数 c
7.9983
Å
α 角
90.01
°
β 角
90.01
°
γ 角
79.64
°

组成

元素组成(原子分数)
组成信息
化学式
PaTlS4
Pa
2.00 · 16.7%
Tl
2.00 · 16.7%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-1.4101
eV/atom
校正后总能量
-73.6712
eV
原始总能量
-68.3636
eV

电子结构

间接带隙
0.7153
eV
直接带隙
0.8120
eV
费米能级态密度
-0.1276
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3641_spg67

分解产物

TlS11 PaTlS3 PaS4

计算时间

2023-07-31 11:44:38.658950

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: agm005822720).

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 agm005822720
data_agm005822720
_cell_length_a     6.24380
_cell_length_b     6.24382
_cell_length_c     7.99830
_cell_angle_alpha  90.01001
_cell_angle_beta   90.00999
_cell_angle_gamma  79.64391
_cell_volume       306.73525
_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
  Pa1 Pa 0.49999 0.50001 1.00000 1.00000
  Pa2 Pa 0.00001 0.99999 0.00000 1.00000
  Tl1 Tl 0.50001 0.49999 0.50000 1.00000
  Tl2 Tl 0.99999 0.00001 0.50000 1.00000
  S1 S 0.63092 0.86907 0.18035 1.00000
  S2 S 0.16825 0.66824 0.19345 1.00000
  S3 S 0.83178 0.33178 0.19346 1.00000
  S4 S 0.66822 0.16822 0.80654 1.00000
  S5 S 0.33175 0.83176 0.80655 1.00000
  S6 S 0.36907 0.13092 0.18035 1.00000
  S7 S 0.86908 0.63093 0.81965 1.00000
  S8 S 0.13093 0.36908 0.81965 1.00000
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