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Sr2Zn3Ga4Ni

Alexandria ALEX

Alex-ID: agm004530795 · 空间群: P-4m2 (#115)

基础信息

化学式
Sr2Zn3Ga4Ni
Alex-ID
agm004530795
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
203.04
ų
晶胞参数 a
4.3903
Å
晶胞参数 b
4.3903
Å
晶胞参数 c
10.5337
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Zn3Ga4Ni
Sr
2.00 · 20.0%
Zn
3.00 · 30.0%
Ga
4.00 · 40.0%
Ni
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0554
eV/atom
形成能
-0.3320
eV/atom
校正后总能量
-28.4351
eV
原始总能量
-28.4351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0268
eV
费米能级态密度
5.4506
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Sr(ZnGa)2 SrGa3Ni2 SrZn5 SrGa2

计算时间

2022-06-21 19:21:07.243324

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: agm004530795).

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 agm004530795
data_agm004530795
_cell_length_a     4.39032
_cell_length_b     4.39032
_cell_length_c     10.53372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.03649
_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 0.50000 0.00000 0.25635 1.00000
  Sr2 Sr 0.00000 0.50000 0.74365 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.86239 1.00000
  Zn3 Zn 0.00000 0.50000 0.13761 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.61560 1.00000
  Ga4 Ga 0.00000 0.50000 0.38440 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
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