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Hf3In3Ni2Ir

Alexandria ALEX

Alex-ID: agm034165432 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Hf3In3Ni2Ir
Alex-ID
agm034165432
元素数
4
位点数
18
空间群
P-6 (#174)
晶系
hexagonal
体积
326.50
ų
晶胞参数 a
7.4157
Å
晶胞参数 b
7.4157
Å
晶胞参数 c
6.8557
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3In3Ni2Ir
Hf
6.00 · 33.3%
In
6.00 · 33.3%
Ni
4.00 · 22.2%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.4746
eV/atom
校正后总能量
-125.7384
eV
原始总能量
-125.7384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
7.5648
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_125_spg1

分解产物

Hf2InNi2 HfIr In

计算时间

2024-12-19 09:28:56

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: agm034165432).

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 agm034165432
data_agm034165432
_cell_length_a     7.41567
_cell_length_b     7.41567
_cell_length_c     6.85571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       326.49999
_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 0.73754 0.06340 0.50000 1.00000
  Hf2 Hf 0.32586 0.26246 0.50000 1.00000
  Hf3 Hf 0.93660 0.67414 0.50000 1.00000
  Hf4 Hf 0.32946 0.26390 0.00000 1.00000
  Hf5 Hf 0.73610 0.06556 0.00000 1.00000
  Hf6 Hf 0.93444 0.67054 0.00000 1.00000
  In1 In 0.58962 0.65420 0.25000 1.00000
  In2 In 0.06458 0.41038 0.25000 1.00000
  In3 In 0.34580 0.93542 0.25000 1.00000
  In4 In 0.58962 0.65420 0.75000 1.00000
  In5 In 0.06458 0.41038 0.75000 1.00000
  In6 In 0.34580 0.93542 0.75000 1.00000
  Ni1 Ni 0.33333 0.66667 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Ni3 Ni 0.66667 0.33333 0.25875 1.00000
  Ni4 Ni 0.66667 0.33333 0.74125 1.00000
  Ir1 Ir 0.00000 0.00000 0.75307 1.00000
  Ir2 Ir 0.00000 0.00000 0.24693 1.00000
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