导航

HEAS Data Platform · 材料科学计算数据库

HfTl3(SnS3)2

Alexandria ALEX

Alex-ID: agm004635272 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
HfTl3(SnS3)2
Alex-ID
agm004635272
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
308.20
ų
晶胞参数 a
6.9255
Å
晶胞参数 b
6.9255
Å
晶胞参数 c
7.7364
Å
α 角
98.45
°
β 角
98.45
°
γ 角
119.70
°

组成

元素组成（原子分数）
组成信息
化学式
HfTl3(SnS3)2
Hf
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-1.0318
eV/atom
校正后总能量
-62.2045
eV
原始总能量
-58.2237
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2999
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

HfSnS3 Hf(TlS)4 Tl4SnS4 SnS

计算时间

2022-06-30 04:26:38.555273

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: agm004635272).

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 agm004635272
data_agm004635272
_cell_length_a     6.92546
_cell_length_b     6.92546
_cell_length_c     7.73640
_cell_angle_alpha  98.44763
_cell_angle_beta   98.44763
_cell_angle_gamma  119.70345
_cell_volume       308.20191
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17018 0.82982 0.50000 1.00000
  Tl2 Tl 0.82982 0.17018 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33323 0.66677 0.00000 1.00000
  Sn2 Sn 0.66677 0.33323 0.00000 1.00000
  S1 S 0.93648 0.62827 0.80760 1.00000
  S2 S 0.75896 0.75896 0.19860 1.00000
  S3 S 0.06352 0.37173 0.19240 1.00000
  S4 S 0.62827 0.93648 0.80760 1.00000
  S5 S 0.24104 0.24104 0.80140 1.00000
  S6 S 0.37173 0.06352 0.19240 1.00000
获取直接链接