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NbAlS4

Alexandria ALEX

Alex-ID: agm003750737 · 空间群: I-4 (#82)

基础信息

化学式
NbAlS4
Alex-ID
agm003750737
元素数
3
位点数
6
空间群
I-4 (#82)
晶系
tetragonal
体积
164.88
ų
晶胞参数 a
5.7454
Å
晶胞参数 b
5.7454
Å
晶胞参数 c
6.4385
Å
α 角
116.50
°
β 角
116.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbAlS4
Nb
1.00 · 16.7%
Al
1.00 · 16.7%
S
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1504
eV/atom
形成能
-1.2537
eV/atom
校正后总能量
-37.8475
eV
原始总能量
-35.1937
eV

电子结构

间接带隙
1.4919
eV
直接带隙
1.6136
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_18_spg82

分解产物

NbS3 Al2S3 NbS2

计算时间

2022-04-18 06:15:33.219949

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: agm003750737).

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 agm003750737
data_agm003750737
_cell_length_a     5.74543
_cell_length_b     5.74543
_cell_length_c     6.43852
_cell_angle_alpha  116.49866
_cell_angle_beta   116.49866
_cell_angle_gamma  90.00000
_cell_volume       164.88334
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  S1 S 0.40438 0.87834 0.25125 1.00000
  S2 S 0.84687 0.37291 0.25125 1.00000
  S3 S 0.12166 0.15313 0.74875 1.00000
  S4 S 0.62709 0.59562 0.74875 1.00000
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