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Zn3GaNi2

Alexandria ALEX

Alex-ID: agm003422752 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Zn3GaNi2
Alex-ID
agm003422752
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
156.73
ų
晶胞参数 a
3.7999
Å
晶胞参数 b
7.3622
Å
晶胞参数 c
6.9731
Å
α 角
121.88
°
β 角
105.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zn3GaNi2
Zn
6.00 · 50.0%
Ga
2.00 · 16.7%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0884
eV/atom
形成能
-0.1705
eV/atom
校正后总能量
-38.9100
eV
原始总能量
-38.9100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.8861
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

Zn(GaNi)3 Zn53Ni16 Zn5GaNi6

计算时间

2022-02-13 17:03:43.808250

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: agm003422752).

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 agm003422752
data_agm003422752
_cell_length_a     3.79988
_cell_length_b     7.36221
_cell_length_c     6.97305
_cell_angle_alpha  121.87546
_cell_angle_beta   105.96131
_cell_angle_gamma  89.99695
_cell_volume       156.73290
_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
  Zn1 Zn 0.50000 0.25000 0.00000 1.00000
  Zn2 Zn 0.50000 0.75000 1.00000 1.00000
  Zn3 Zn 0.82345 0.07322 0.64644 1.00000
  Zn4 Zn 0.17655 0.42677 0.35356 1.00000
  Zn5 Zn 0.17655 0.92678 0.35356 1.00000
  Zn6 Zn 0.82345 0.57323 0.64644 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.34262 0.34287 0.68579 1.00000
  Ni2 Ni 0.65749 0.15713 0.31421 1.00000
  Ni3 Ni 0.34251 0.84287 0.68579 1.00000
  Ni4 Ni 0.65738 0.65713 0.31421 1.00000
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