导航

HEAS Data Platform · 材料科学计算数据库

Tl(SN3)2

Alexandria ALEX

Alex-ID: agm005754090 · 空间群: P-1 (#2)

基础信息

化学式
Tl(SN3)2
Alex-ID
agm005754090
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
196.42
ų
晶胞参数 a
10.4764
Å
晶胞参数 b
10.1835
Å
晶胞参数 c
10.0752
Å
α 角
22.61
°
β 角
123.27
°
γ 角
140.43
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(SN3)2
Tl
1.00 · 11.1%
S
2.00 · 22.2%
N
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.4185
eV/atom
形成能
0.1603
eV/atom
校正后总能量
-56.8935
eV
原始总能量
-55.5665
eV

电子结构

间接带隙
0.4402
eV
直接带隙
0.5571
eV
费米能级态密度
0.1820
总磁矩
0.9936
μB

其他信息

原型 ID

AB2C6_2899_spg2

分解产物

Tl2SN2 SN N2

计算时间

2023-07-09 04:42:58.021200

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: agm005754090).

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 agm005754090
data_agm005754090
_cell_length_a     10.47644
_cell_length_b     10.18353
_cell_length_c     10.07517
_cell_angle_alpha  22.61063
_cell_angle_beta   123.26503
_cell_angle_gamma  140.42907
_cell_volume       196.41633
_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 1.00000 1.00000 0.00000 1.00000
  S1 S 0.61391 0.30961 0.83926 1.00000
  S2 S 0.38610 0.69039 0.16074 1.00000
  N1 N 0.44984 0.29075 0.95129 1.00000
  N2 N 0.55016 0.70925 0.04871 1.00000
  N3 N 0.82771 0.08373 0.56672 1.00000
  N4 N 0.35864 0.30759 0.24339 1.00000
  N5 N 0.64136 0.69241 0.75661 1.00000
  N6 N 0.17229 0.91627 0.43328 1.00000
获取直接链接