导航

HEAS Data Platform · 材料科学计算数据库

Tl6S3O

Alexandria ALEX

Alex-ID: agm003577832 · 空间群: P2_1/m (#11)

基础信息

化学式
Tl6S3O
Alex-ID
agm003577832
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
620.70
ų
晶胞参数 a
4.1828
Å
晶胞参数 b
10.9841
Å
晶胞参数 c
13.5097
Å
α 角
90.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl6S3O
Tl
12.00 · 60.0%
S
6.00 · 30.0%
O
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.2008
eV/atom
形成能
-0.5747
eV/atom
校正后总能量
-74.5696
eV
原始总能量
-69.1843
eV

电子结构

间接带隙
0.3933
eV
直接带隙
0.3933
eV
费米能级态密度
-0.3436
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_722_spg11

分解产物

Tl2SO4 Tl2S

计算时间

2022-04-01 00:45:14.003904

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: agm003577832).

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 agm003577832
data_agm003577832
_cell_length_a     4.18282
_cell_length_b     10.98414
_cell_length_c     13.50969
_cell_angle_alpha  90.13920
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.69607
_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 0.48317 0.61561 1.00000
  Tl2 Tl 0.25000 0.51683 0.38439 1.00000
  Tl3 Tl 0.75000 0.85138 0.03063 1.00000
  Tl4 Tl 0.25000 0.14862 0.96937 1.00000
  Tl5 Tl 0.75000 0.39097 0.08710 1.00000
  Tl6 Tl 0.25000 0.60903 0.91290 1.00000
  Tl7 Tl 0.75000 0.87926 0.29418 1.00000
  Tl8 Tl 0.25000 0.12074 0.70582 1.00000
  Tl9 Tl 0.75000 0.13105 0.46964 1.00000
  Tl10 Tl 0.25000 0.86895 0.53036 1.00000
  Tl11 Tl 0.75000 0.83229 0.73185 1.00000
  Tl12 Tl 0.25000 0.16771 0.26815 1.00000
  S1 S 0.75000 0.50254 0.79700 1.00000
  S2 S 0.25000 0.49746 0.20300 1.00000
  S3 S 0.75000 0.63794 0.46267 1.00000
  S4 S 0.25000 0.36206 0.53733 1.00000
  S5 S 0.75000 0.09756 0.12019 1.00000
  S6 S 0.25000 0.90244 0.87981 1.00000
  O1 O 0.75000 0.02435 0.62022 1.00000
  O2 O 0.25000 0.97565 0.37978 1.00000
获取直接链接