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SrNi3As5

Alexandria ALEX

Alex-ID: agm072604112 · 空间群: P6/mmm (#191)

基础信息

化学式
SrNi3As5
Alex-ID
agm072604112
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
173.33
ų
晶胞参数 a
5.1537
Å
晶胞参数 b
5.1537
Å
晶胞参数 c
7.5354
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrNi3As5
Sr
1.00 · 11.1%
Ni
3.00 · 33.3%
As
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1768
eV/atom
形成能
-0.3020
eV/atom
校正后总能量
-45.0067
eV
原始总能量
-45.0067
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
4.9697
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1064_spg191

分解产物

Sr(NiAs)2 SrNiAs2 NiAs2

计算时间

2024-09-24 15:25:21.831857

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: agm072604112).

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 agm072604112
data_agm072604112
_cell_length_a     5.15370
_cell_length_b     5.15370
_cell_length_c     7.53545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.33172
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.66667 0.33333 0.75453 1.00000
  As3 As 0.33333 0.66667 0.24547 1.00000
  As4 As 0.33333 0.66667 0.75453 1.00000
  As5 As 0.66667 0.33333 0.24547 1.00000
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