导航

HEAS Data Platform · 材料科学计算数据库

Nb3Tl(VS4)2

Alexandria ALEX

Alex-ID: agm011663126 · 空间群: C2/m (#12)

基础信息

化学式
Nb3Tl(VS4)2
Alex-ID
agm011663126
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
253.73
ų
晶胞参数 a
9.0020
Å
晶胞参数 b
9.0020
Å
晶胞参数 c
9.0015
Å
α 角
74.52
°
β 角
74.52
°
γ 角
21.19
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3Tl(VS4)2
Nb
3.00 · 21.4%
Tl
1.00 · 7.1%
V
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0909
eV/atom
形成能
-1.3428
eV/atom
校正后总能量
-102.6309
eV
原始总能量
-97.3232
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
8.3050
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

V2S3 Tl2S Nb3VS6

计算时间

2024-04-24 12:42:35.770199

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: agm011663126).

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 agm011663126
data_agm011663126
_cell_length_a     9.00202
_cell_length_b     9.00202
_cell_length_c     9.00146
_cell_angle_alpha  74.52277
_cell_angle_beta   74.52277
_cell_angle_gamma  21.18740
_cell_volume       253.73455
_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
  Nb1 Nb 0.17164 0.17164 0.50352 1.00000
  Nb2 Nb 0.82836 0.82836 0.49648 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  V1 V 0.21197 0.21197 0.13051 1.00000
  V2 V 0.78803 0.78803 0.86949 1.00000
  S1 S 0.08370 0.08370 0.32309 1.00000
  S2 S 0.34225 0.34225 0.99178 1.00000
  S3 S 0.25085 0.25085 0.69374 1.00000
  S4 S 0.41484 0.41484 0.31934 1.00000
  S5 S 0.58516 0.58516 0.68066 1.00000
  S6 S 0.91630 0.91630 0.67691 1.00000
  S7 S 0.74915 0.74915 0.30626 1.00000
  S8 S 0.65775 0.65775 0.00822 1.00000
获取直接链接