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Zr5AlIn

Alexandria ALEX

Alex-ID: agm003761069 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Zr5AlIn
Alex-ID
agm003761069
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
322.19
ų
晶胞参数 a
5.9951
Å
晶胞参数 b
5.9951
Å
晶胞参数 c
11.5320
Å
α 角
68.53
°
β 角
68.53
°
γ 角
58.95
°

组成

元素组成（原子分数）
组成信息
化学式
Zr5AlIn
Zr
10.00 · 71.4%
Al
2.00 · 14.3%
In
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3486
eV/atom
形成能
0.0522
eV/atom
校正后总能量
-97.7807
eV
原始总能量
-97.7807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
11.9664
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_392_spg15

分解产物

Zr15AlIn4 Zr6AlIn Zr4Al3

计算时间

2022-04-19 13:19:26.087244

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: agm003761069).

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 agm003761069
data_agm003761069
_cell_length_a     5.99513
_cell_length_b     5.99513
_cell_length_c     11.53203
_cell_angle_alpha  68.53411
_cell_angle_beta   68.53411
_cell_angle_gamma  58.94644
_cell_volume       322.18515
_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 0.63215 0.87285 0.21969 1.00000
  Zr2 Zr 0.30701 0.33666 0.51144 1.00000
  Zr3 Zr 0.87285 0.63215 0.71969 1.00000
  Zr4 Zr 0.16823 0.83177 0.25000 1.00000
  Zr5 Zr 0.66334 0.69299 0.98856 1.00000
  Zr6 Zr 0.33666 0.30701 0.01144 1.00000
  Zr7 Zr 0.83177 0.16823 0.75000 1.00000
  Zr8 Zr 0.12715 0.36785 0.28031 1.00000
  Zr9 Zr 0.69299 0.66334 0.48856 1.00000
  Zr10 Zr 0.36785 0.12715 0.78031 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.67348 0.32652 0.25000 1.00000
  In2 In 0.32652 0.67348 0.75000 1.00000
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