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ZrZnGa2

Alexandria ALEX

Alex-ID: agm078071777 · 空间群: Imma (#74)

基础信息

化学式
ZrZnGa2
Alex-ID
agm078071777
元素数
3
位点数
8
空间群
Imma (#74)
晶系
orthorhombic
体积
135.61
ų
晶胞参数 a
5.7762
Å
晶胞参数 b
5.7762
Å
晶胞参数 c
5.7762
Å
α 角
120.37
°
β 角
120.27
°
γ 角
89.44
°

组成

元素组成(原子分数)
组成信息
化学式
ZrZnGa2
Zr
2.00 · 25.0%
Zn
2.00 · 25.0%
Ga
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-0.4777
eV/atom
校正后总能量
-35.5915
eV
原始总能量
-35.5915
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0471
eV
费米能级态密度
1.7530
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1565_spg46

分解产物

ZrZnGa2

计算时间

2025-01-10 10:09:48

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: agm078071777).

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 agm078071777
data_agm078071777
_cell_length_a     5.77623
_cell_length_b     5.77623
_cell_length_c     5.77623
_cell_angle_alpha  120.37411
_cell_angle_beta   120.26986
_cell_angle_gamma  89.44322
_cell_volume       135.60566
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 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 0.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
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