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Tl2PS3

Alexandria ALEX

Alex-ID: agm038816629 · 空间群: P1 (#1)

基础信息

化学式
Tl2PS3
Alex-ID
agm038816629
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
369.62
ų
晶胞参数 a
7.5995
Å
晶胞参数 b
7.5947
Å
晶胞参数 c
9.0166
Å
α 角
119.24
°
β 角
124.33
°
γ 角
81.13
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2PS3
Tl
4.00 · 33.3%
P
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-0.7220
eV/atom
校正后总能量
-53.7138
eV
原始总能量
-49.7331
eV

电子结构

间接带隙
1.7140
eV
直接带隙
1.8683
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2388_spg15

分解产物

TlPS3 P4S3 Tl3PS4

计算时间

2025-04-15 08:47:00

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: agm038816629).

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 agm038816629
data_agm038816629
_cell_length_a     7.59949
_cell_length_b     7.59471
_cell_length_c     9.01655
_cell_angle_alpha  119.23848
_cell_angle_beta   124.33402
_cell_angle_gamma  81.13499
_cell_volume       369.61762
_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
  Tl1 Tl 0.33699 0.93762 0.62852 1.00000
  Tl2 Tl 0.89963 0.26401 0.82437 1.00000
  Tl3 Tl 0.53656 0.32870 0.31339 1.00000
  Tl4 Tl 0.52362 0.64206 0.00882 1.00000
  P1 P 0.03834 0.83502 0.03232 1.00000
  P2 P 0.01091 0.12532 0.27116 1.00000
  S1 S 0.81831 0.28281 0.12624 1.00000
  S2 S 0.22803 0.67513 0.18045 1.00000
  S3 S 0.73251 0.68015 0.79909 1.00000
  S4 S 0.87455 0.02916 0.36712 1.00000
  S5 S 0.17932 0.93188 0.94102 1.00000
  S6 S 0.32123 0.26813 0.50749 1.00000
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