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Hf2Zn5In

Alexandria ALEX

Alex-ID: agm014944667 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Hf2Zn5In
Alex-ID
agm014944667
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
277.67
ų
晶胞参数 a
4.1321
Å
晶胞参数 b
5.8027
Å
晶胞参数 c
11.5802
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2Zn5In
Hf
4.00 · 25.0%
Zn
10.00 · 62.5%
In
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-0.1782
eV/atom
校正后总能量
-60.9872
eV
原始总能量
-60.9872
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
8.2577
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_20_spg55

分解产物

HfZn2In HfZn3

计算时间

2024-12-24 03:04:49

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: agm014944667).

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 agm014944667
data_agm014944667
_cell_length_a     4.13211
_cell_length_b     5.80273
_cell_length_c     11.58021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.66503
_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 0.50000 0.25889 0.12837 1.00000
  Hf2 Hf 0.50000 0.74111 0.87163 1.00000
  Hf3 Hf 0.50000 0.24111 0.62837 1.00000
  Hf4 Hf 0.50000 0.75889 0.37163 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.51178 0.24402 1.00000
  Zn4 Zn 0.00000 0.48822 0.75598 1.00000
  Zn5 Zn 0.00000 0.98822 0.74402 1.00000
  Zn6 Zn 0.00000 0.01178 0.25598 1.00000
  Zn7 Zn 0.50000 0.24745 0.37285 1.00000
  Zn8 Zn 0.50000 0.75255 0.62715 1.00000
  Zn9 Zn 0.50000 0.25255 0.87285 1.00000
  Zn10 Zn 0.50000 0.74745 0.12715 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
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