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Tl(V3S4)2

Alexandria ALEX

Alex-ID: agm065954064 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tl(V3S4)2
Alex-ID
agm065954064
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
271.60
ų
晶胞参数 a
6.4760
Å
晶胞参数 b
6.4760
Å
晶胞参数 c
6.4760
Å
α 角
89.82
°
β 角
89.82
°
γ 角
89.82
°

组成

元素组成（原子分数）
组成信息
化学式
Tl(V3S4)2
Tl
1.00 · 6.7%
V
6.00 · 40.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1001
eV/atom
形成能
-1.2073
eV/atom
校正后总能量
-108.2077
eV
原始总能量
-102.9000
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
10.9032
总磁矩
4.6127
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Tl(V3S4)3 Tl

计算时间

2024-10-07 08:49:05.880112

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: agm065954064).

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 agm065954064
data_agm065954064
_cell_length_a     6.47604
_cell_length_b     6.47604
_cell_length_c     6.47604
_cell_angle_alpha  89.82309
_cell_angle_beta   89.82309
_cell_angle_gamma  89.82309
_cell_volume       271.59534
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.58938 0.43413 0.79016 1.00000
  V2 V 0.43413 0.79016 0.58938 1.00000
  V3 V 0.79016 0.58938 0.43413 1.00000
  V4 V 0.41062 0.56587 0.20984 1.00000
  V5 V 0.56587 0.20984 0.41062 1.00000
  V6 V 0.20984 0.41062 0.56587 1.00000
  S1 S 0.74821 0.74821 0.74821 1.00000
  S2 S 0.25179 0.25179 0.25179 1.00000
  S3 S 0.60460 0.87097 0.27604 1.00000
  S4 S 0.87097 0.27604 0.60460 1.00000
  S5 S 0.27604 0.60460 0.87097 1.00000
  S6 S 0.39540 0.12903 0.72396 1.00000
  S7 S 0.12903 0.72396 0.39540 1.00000
  S8 S 0.72396 0.39540 0.12903 1.00000
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