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Zr5ZnIr6

Alexandria ALEX

Alex-ID: agm006102201 · 空间群: Immm (#71)

基础信息

化学式
Zr5ZnIr6
Alex-ID
agm006102201
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
208.93
ų
晶胞参数 a
4.3803
Å
晶胞参数 b
7.2371
Å
晶胞参数 c
7.8310
Å
α 角
117.52
°
β 角
106.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5ZnIr6
Zn
1.00 · 8.3%
Ir
6.00 · 50.0%
Zr
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0654
eV/atom
形成能
-0.7246
eV/atom
校正后总能量
-105.8797
eV
原始总能量
-105.8797
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.5081
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

ZrIr2 ZrZnIr ZrIr

计算时间

2023-09-13 06:55:54.560701

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: agm006102201).

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 agm006102201
data_agm006102201
_cell_length_a     4.38030
_cell_length_b     7.23709
_cell_length_c     7.83098
_cell_angle_alpha  117.52248
_cell_angle_beta   106.23654
_cell_angle_gamma  89.99895
_cell_volume       208.92514
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83353 0.59000 0.66681 1.00000
  Ir2 Ir 0.83338 0.07681 0.66681 1.00000
  Ir3 Ir 0.50015 0.75516 1.00000 1.00000
  Ir4 Ir 0.49985 0.24484 0.00000 1.00000
  Ir5 Ir 0.16662 0.92319 0.33319 1.00000
  Ir6 Ir 0.16647 0.41000 0.33319 1.00000
  Zr1 Zr 0.66034 0.16022 0.32043 1.00000
  Zr2 Zr 0.33517 0.33508 0.67015 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66483 0.66492 0.32985 1.00000
  Zr5 Zr 0.33966 0.83978 0.67957 1.00000
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