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Hf7ZrIr5

Alexandria ALEX

Alex-ID: agm003679976 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Hf7ZrIr5
Alex-ID
agm003679976
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
249.34
ų
晶胞参数 a
5.6005
Å
晶胞参数 b
7.2362
Å
晶胞参数 c
7.2362
Å
α 角
81.74
°
β 角
67.23
°
γ 角
67.23
°

组成

元素组成（原子分数）
组成信息
化学式
Hf7ZrIr5
Hf
7.00 · 53.8%
Zr
1.00 · 7.7%
Ir
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.1715
eV/atom
形成能
-0.6523
eV/atom
校正后总能量
-131.0072
eV
原始总能量
-131.0072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9180
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_34_spg44

分解产物

Hf5Ir3 HfZrIr HfIr

计算时间

2022-04-10 08:44:40.757582

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: agm003679976).

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 agm003679976
data_agm003679976
_cell_length_a     5.60047
_cell_length_b     7.23625
_cell_length_c     7.23625
_cell_angle_alpha  81.74478
_cell_angle_beta   67.23367
_cell_angle_gamma  67.23367
_cell_volume       249.33735
_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
  Hf1 Hf 0.65226 0.34774 0.34774 1.00000
  Hf2 Hf 0.31987 0.68013 0.68013 1.00000
  Hf3 Hf 0.98998 0.34916 0.67089 1.00000
  Hf4 Hf 0.98998 0.67089 0.34916 1.00000
  Hf5 Hf 0.26858 0.23142 0.23142 1.00000
  Hf6 Hf 0.51426 0.79825 0.17322 1.00000
  Hf7 Hf 0.51426 0.17322 0.79825 1.00000
  Zr1 Zr 0.99019 0.00981 0.00981 1.00000
  Ir1 Ir 0.50395 0.00242 0.49019 1.00000
  Ir2 Ir 0.00344 0.00242 0.49019 1.00000
  Ir3 Ir 0.50395 0.49019 0.00242 1.00000
  Ir4 Ir 0.00344 0.49019 0.00242 1.00000
  Ir5 Ir 0.74582 0.75418 0.75418 1.00000
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