TlIn4S5Cl

Alexandria ALEX

Alex-ID: agm005288337 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

TlIn4S5Cl

Alex-ID

agm005288337

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

555.09

Å³

晶胞参数 a

3.9813

晶胞参数 b

9.0700

晶胞参数 c

15.4172

α 角

85.61

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

TlIn4S5Cl

2.00 · 9.1%

8.00 · 36.4%

10.00 · 45.5%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9699

eV/atom

校正后总能量

-92.0098

原始总能量

-85.3752

电子结构

间接带隙

1.4816

直接带隙

1.5812

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D5_51_spg11

分解产物

TlIn4S5Cl

计算时间

2023-05-09 07:34:10.405785

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: agm005288337).

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 agm005288337
data_agm005288337
_cell_length_a     3.98132
_cell_length_b     9.07005
_cell_length_c     15.41719
_cell_angle_alpha  85.60856
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       555.09180
_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 0.38166 0.65386 1.00000
  Tl2 Tl 0.25000 0.61834 0.34614 1.00000
  In1 In 0.75000 0.76617 0.79287 1.00000
  In2 In 0.25000 0.23383 0.20713 1.00000
  In3 In 0.75000 0.13289 0.43553 1.00000
  In4 In 0.25000 0.86711 0.56447 1.00000
  In5 In 0.75000 0.65717 0.05321 1.00000
  In6 In 0.25000 0.34283 0.94679 1.00000
  In7 In 0.75000 0.04793 0.85571 1.00000
  In8 In 0.25000 0.95207 0.14429 1.00000
  S1 S 0.75000 0.53606 0.90158 1.00000
  S2 S 0.25000 0.46394 0.09842 1.00000
  S3 S 0.75000 0.16616 0.99991 1.00000
  S4 S 0.25000 0.83384 0.00009 1.00000
  S5 S 0.75000 0.03517 0.59871 1.00000
  S6 S 0.25000 0.96483 0.40129 1.00000
  S7 S 0.75000 0.78701 0.20063 1.00000
  S8 S 0.25000 0.21299 0.79937 1.00000
  S9 S 0.75000 0.31361 0.29857 1.00000
  S10 S 0.25000 0.68639 0.70143 1.00000
  Cl1 Cl 0.75000 0.67310 0.50963 1.00000
  Cl2 Cl 0.25000 0.32690 0.49037 1.00000

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