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Nb2V3InS8

Alexandria ALEX

Alex-ID: agm011667765 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Nb2V3InS8
Alex-ID
agm011667765
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
246.45
ų
晶胞参数 a
8.9384
Å
晶胞参数 b
8.9384
Å
晶胞参数 c
8.8664
Å
α 角
74.79
°
β 角
74.79
°
γ 角
21.16
°

组成

元素组成（原子分数）
组成信息
化学式
Nb2V3InS8
Nb
2.00 · 14.3%
V
3.00 · 21.4%
In
1.00 · 7.1%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0997
eV/atom
形成能
-1.2967
eV/atom
校正后总能量
-101.4381
eV
原始总能量
-96.1304
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
8.3614
总磁矩
0.9601
μB

其他信息

原型 ID

AB2C3D8_103_spg8

分解产物

V2S3 Nb3VS6 In InS

计算时间

2024-05-05 20:26:55.737728

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: agm011667765).

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 agm011667765
data_agm011667765
_cell_length_a     8.93840
_cell_length_b     8.93840
_cell_length_c     8.86638
_cell_angle_alpha  74.79386
_cell_angle_beta   74.79386
_cell_angle_gamma  21.16144
_cell_volume       246.45160
_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 0.83603 0.83603 0.49458 1.00000
  Nb2 Nb 0.49031 0.49031 0.50206 1.00000
  V1 V 0.78479 0.78479 0.87257 1.00000
  V2 V 0.20791 0.20791 0.13681 1.00000
  V3 V 0.17710 0.17710 0.50367 1.00000
  In1 In 0.00625 0.00625 0.97338 1.00000
  S1 S 0.59227 0.59227 0.66236 1.00000
  S2 S 0.41748 0.41748 0.30410 1.00000
  S3 S 0.25128 0.25128 0.68946 1.00000
  S4 S 0.74617 0.74617 0.31690 1.00000
  S5 S 0.65319 0.65319 0.01108 1.00000
  S6 S 0.33845 0.33845 0.00130 1.00000
  S7 S 0.91594 0.91594 0.69233 1.00000
  S8 S 0.08397 0.08397 0.33941 1.00000
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