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SiNi6SbSe2

Alexandria ALEX

Alex-ID: agm013500549 · 空间群: I4mm (#107)

Alexandria Database API

基础信息

化学式
SiNi6SbSe2
Alex-ID
agm013500549
元素数
4
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
152.12
ų
晶胞参数 a
6.9392
Å
晶胞参数 b
6.9392
Å
晶胞参数 c
6.9392
Å
α 角
137.25
°
β 角
137.25
°
γ 角
62.05
°

组成

元素组成（原子分数）
组成信息
化学式
SiNi6SbSe2
Si
1.00 · 10.0%
Ni
6.00 · 60.0%
Sb
1.00 · 10.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2326
eV/atom
形成能
-0.1186
eV/atom
校正后总能量
-52.4156
eV
原始总能量
-52.4156
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
8.0814
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_39_spg8

分解产物

Si12Ni31 Ni5SbSe2 Ni3Se4 NiSb

计算时间

2024-06-27 13:25:28.418292

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: agm013500549).

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 agm013500549
data_agm013500549
_cell_length_a     6.93919
_cell_length_b     6.93919
_cell_length_c     6.93919
_cell_angle_alpha  137.25488
_cell_angle_beta   137.25488
_cell_angle_gamma  62.04612
_cell_volume       152.11661
_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
  Si1 Si 0.93775 0.93775 0.00000 1.00000
  Ni1 Ni 0.81789 0.31165 0.00000 1.00000
  Ni2 Ni 0.21778 0.21778 0.00000 1.00000
  Ni3 Ni 0.31165 0.81789 0.00000 1.00000
  Ni4 Ni 0.31165 0.31165 0.49376 1.00000
  Ni5 Ni 0.74436 0.74436 0.00000 1.00000
  Ni6 Ni 0.81789 0.81789 0.50624 1.00000
  Sb1 Sb 0.42207 0.42207 0.00000 1.00000
  Se1 Se 0.71248 0.21248 0.50000 1.00000
  Se2 Se 0.21248 0.71248 0.50000 1.00000
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