TlHgS14

Alexandria ALEX

Alex-ID: agm005756552 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

TlHgS14

Alex-ID

agm005756552

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,036.03

Å³

晶胞参数 a

9.4079

晶胞参数 b

13.7844

晶胞参数 c

13.7844

α 角

38.05

β 角

108.76

γ 角

108.76

组成

元素组成（原子分数）

组成信息

化学式

TlHgS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0160

eV/atom

形成能

-0.5656

eV/atom

校正后总能量

-139.1237

原始总能量

-120.5468

电子结构

间接带隙

0.5697

直接带隙

0.5979

费米能级态密度

-0.2539

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_113_spg15

分解产物

HgS9 Tl2S5 TlS11

计算时间

2023-07-21 03:40:00.854898

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: agm005756552).

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 agm005756552
data_agm005756552
_cell_length_a     9.40794
_cell_length_b     13.78439
_cell_length_c     13.78441
_cell_angle_alpha  38.04937
_cell_angle_beta   108.76399
_cell_angle_gamma  108.76389
_cell_volume       1036.03084
_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 0.25000 0.45907 0.04093 1.00000
  Tl2 Tl 0.75000 0.54093 0.95907 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.40267 0.19954 0.42038 1.00000
  S2 S 0.59733 0.80046 0.57962 1.00000
  S3 S 0.90267 0.92038 0.69954 1.00000
  S4 S 0.09733 0.07962 0.30046 1.00000
  S5 S 0.02921 0.42732 0.17901 1.00000
  S6 S 0.97079 0.57268 0.82099 1.00000
  S7 S 0.52921 0.67901 0.92732 1.00000
  S8 S 0.47079 0.32099 0.07268 1.00000
  S9 S 0.00809 0.07308 0.70402 1.00000
  S10 S 0.99191 0.92692 0.29598 1.00000
  S11 S 0.50809 0.20402 0.57308 1.00000
  S12 S 0.49191 0.79598 0.42692 1.00000
  S13 S 0.72214 0.56072 0.36518 1.00000
  S14 S 0.71153 0.34615 0.80696 1.00000
  S15 S 0.22214 0.86518 0.06072 1.00000
  S16 S 0.21153 0.30695 0.84615 1.00000
  S17 S 0.27786 0.43928 0.63482 1.00000
  S18 S 0.28847 0.65385 0.19304 1.00000
  S19 S 0.77786 0.13482 0.93928 1.00000
  S20 S 0.78847 0.69305 0.15385 1.00000
  S21 S 0.22274 0.02182 0.82172 1.00000
  S22 S 0.38423 0.19869 0.03221 1.00000
  S23 S 0.72274 0.32172 0.52182 1.00000
  S24 S 0.88423 0.53221 0.69869 1.00000
  S25 S 0.77726 0.97818 0.17828 1.00000
  S26 S 0.61577 0.80131 0.96779 1.00000
  S27 S 0.27726 0.67828 0.47818 1.00000
  S28 S 0.11577 0.46779 0.30131 1.00000

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