Tl5(PS6)2

Alexandria ALEX

Alex-ID: agm005647515 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tl5(PS6)2

Alex-ID

agm005647515

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

544.54

Å³

晶胞参数 a

9.7984

晶胞参数 b

9.7984

晶胞参数 c

7.2999

α 角

81.95

β 角

81.95

γ 角

51.86

组成

元素组成（原子分数）

组成信息

化学式

Tl5(PS6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0968

eV/atom

形成能

-0.6085

eV/atom

校正后总能量

-83.7419

原始总能量

-75.7804

电子结构

间接带隙

0.0000

直接带隙

0.0415

费米能级态密度

6.5415

总磁矩

0.8394

μB

其他信息

原型 ID

A2B5C12_526_spg12

分解产物

TlPS3 Tl3PS4 TlS11

计算时间

2023-06-28 21:19:20.615225

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: agm005647515).

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 agm005647515
data_agm005647515
_cell_length_a     9.79844
_cell_length_b     9.79844
_cell_length_c     7.29993
_cell_angle_alpha  81.95424
_cell_angle_beta   81.95424
_cell_angle_gamma  51.86286
_cell_volume       544.53577
_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 0.18451 0.18451 0.62796 1.00000
  Tl2 Tl 0.32087 0.32087 0.11622 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.67913 0.67913 0.88378 1.00000
  Tl5 Tl 0.81549 0.81549 0.37204 1.00000
  P1 P 0.82756 0.17244 0.00000 1.00000
  P2 P 0.17244 0.82756 0.00000 1.00000
  S1 S 0.91908 0.91908 0.92878 1.00000
  S2 S 0.24094 0.66728 0.22645 1.00000
  S3 S 0.66728 0.24094 0.22645 1.00000
  S4 S 0.12542 0.51113 0.74184 1.00000
  S5 S 0.51113 0.12542 0.74184 1.00000
  S6 S 0.63134 0.63134 0.39134 1.00000
  S7 S 0.36866 0.36866 0.60866 1.00000
  S8 S 0.87458 0.48887 0.25816 1.00000
  S9 S 0.48887 0.87458 0.25816 1.00000
  S10 S 0.75906 0.33272 0.77355 1.00000
  S11 S 0.33272 0.75906 0.77355 1.00000
  S12 S 0.08092 0.08092 0.07122 1.00000

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