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Tl3P5S12

Alexandria ALEX

Alex-ID: agm001820102 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Tl3P5S12
Alex-ID
agm001820102
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,810.36
ų
晶胞参数 a
13.2983
Å
晶胞参数 b
13.2983
Å
晶胞参数 c
13.2983
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3P5S12
Tl
12.00 · 15.0%
P
20.00 · 25.0%
S
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.2801
eV/atom
形成能
-0.4073
eV/atom
校正后总能量
-367.2943
eV
原始总能量
-335.4482
eV

电子结构

间接带隙
0.3277
eV
直接带隙
0.3847
eV
费米能级态密度
7.0857
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_39_spg230

分解产物

TlPS3 P4S3 P4S7

计算时间

2021-07-24 21:04:16.579377

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: agm001820102).

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 agm001820102
data_agm001820102
_cell_length_a     13.29828
_cell_length_b     13.29828
_cell_length_c     13.29828
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1810.35976
_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 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  P1 P 0.12500 0.37500 0.25000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  P4 P 0.37500 0.25000 0.12500 1.00000
  P5 P 0.50000 0.00000 0.50000 1.00000
  P6 P 0.50000 0.50000 0.00000 1.00000
  P7 P 0.12500 0.75000 0.37500 1.00000
  P8 P 0.75000 0.12500 0.87500 1.00000
  P9 P 0.75000 0.62500 0.37500 1.00000
  P10 P 0.37500 0.12500 0.75000 1.00000
  P11 P 0.62500 0.87500 0.25000 1.00000
  P12 P 0.50000 0.50000 0.50000 1.00000
  P13 P 0.50000 0.00000 0.00000 1.00000
  P14 P 0.00000 0.00000 0.50000 1.00000
  P15 P 0.25000 0.37500 0.62500 1.00000
  P16 P 0.25000 0.87500 0.12500 1.00000
  P17 P 0.00000 0.50000 0.50000 1.00000
  P18 P 0.87500 0.25000 0.62500 1.00000
  P19 P 0.62500 0.75000 0.87500 1.00000
  P20 P 0.87500 0.62500 0.75000 1.00000
  S1 S 0.70186 0.10676 0.00508 1.00000
  S2 S 0.30322 0.50508 0.39832 1.00000
  S3 S 0.99492 0.39324 0.29814 1.00000
  S4 S 0.50508 0.20186 0.10676 1.00000
  S5 S 0.59511 0.70186 0.69678 1.00000
  S6 S 0.99492 0.60168 0.19678 1.00000
  S7 S 0.30322 0.79814 0.40489 1.00000
  S8 S 0.10168 0.90489 0.10676 1.00000
  S9 S 0.60168 0.99492 0.69678 1.00000
  S10 S 0.70186 0.59511 0.19678 1.00000
  S11 S 0.79814 0.49492 0.39324 1.00000
  S12 S 0.80322 0.89832 0.00508 1.00000
  S13 S 0.10676 0.70186 0.50508 1.00000
  S14 S 0.39324 0.39832 0.09511 1.00000
  S15 S 0.09511 0.89832 0.39324 1.00000
  S16 S 0.40489 0.10676 0.60168 1.00000
  S17 S 0.09511 0.19678 0.20186 1.00000
  S18 S 0.49492 0.69678 0.10168 1.00000
  S19 S 0.80322 0.90489 0.29814 1.00000
  S20 S 0.10676 0.40489 0.10168 1.00000
  S21 S 0.39324 0.99492 0.79814 1.00000
  S22 S 0.60168 0.60676 0.40489 1.00000
  S23 S 0.89832 0.80322 0.50508 1.00000
  S24 S 0.79814 0.30322 0.90489 1.00000
  S25 S 0.39832 0.39324 0.59511 1.00000
  S26 S 0.10168 0.19678 0.49492 1.00000
  S27 S 0.20186 0.69678 0.09511 1.00000
  S28 S 0.19678 0.09511 0.70186 1.00000
  S29 S 0.60676 0.00508 0.20186 1.00000
  S30 S 0.89324 0.59511 0.89832 1.00000
  S31 S 0.50508 0.30322 0.89832 1.00000
  S32 S 0.59511 0.89324 0.39832 1.00000
  S33 S 0.90489 0.80322 0.79814 1.00000
  S34 S 0.90489 0.10168 0.60676 1.00000
  S35 S 0.89324 0.29814 0.49492 1.00000
  S36 S 0.19678 0.10168 0.99492 1.00000
  S37 S 0.60676 0.60168 0.90489 1.00000
  S38 S 0.39832 0.00508 0.30322 1.00000
  S39 S 0.29814 0.40489 0.80322 1.00000
  S40 S 0.20186 0.50508 0.60676 1.00000
  S41 S 0.89832 0.09511 0.89324 1.00000
  S42 S 0.69678 0.20186 0.59511 1.00000
  S43 S 0.49492 0.79814 0.89324 1.00000
  S44 S 0.00508 0.39832 0.80322 1.00000
  S45 S 0.40489 0.29814 0.30322 1.00000
  S46 S 0.00508 0.60676 0.70186 1.00000
  S47 S 0.69678 0.49492 0.60168 1.00000
  S48 S 0.29814 0.89324 0.99492 1.00000
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