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Hf(ZrIn)3

Alexandria ALEX

Alex-ID: agm005993579 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Hf(ZrIn)3
Alex-ID
agm005993579
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
332.68
ų
晶胞参数 a
7.2015
Å
晶胞参数 b
7.2015
Å
晶胞参数 c
6.4149
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.09
°

组成

元素组成（原子分数）
组成信息
化学式
Hf(ZrIn)3
Hf
2.00 · 14.3%
Zr
6.00 · 42.9%
In
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2084
eV/atom
形成能
-0.0585
eV/atom
校正后总能量
-88.6323
eV
原始总能量
-88.6323
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
14.4748
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_607_spg12

分解产物

Hf5ZrIn2 HfZr5In2 ZrIn

计算时间

2023-08-07 02:02:54.846278

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: agm005993579).

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 agm005993579
data_agm005993579
_cell_length_a     7.20146
_cell_length_b     7.20146
_cell_length_c     6.41490
_cell_angle_alpha  89.99792
_cell_angle_beta   89.99793
_cell_angle_gamma  90.08634
_cell_volume       332.68340
_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 0.28099 0.28099 0.99991 1.00000
  Hf2 Hf 0.71901 0.71901 0.00009 1.00000
  Zr1 Zr 0.99998 0.99998 0.75710 1.00000
  Zr2 Zr 0.50000 0.00001 0.24541 1.00000
  Zr3 Zr 0.00001 0.50000 0.24541 1.00000
  Zr4 Zr 0.50000 0.99999 0.75459 1.00000
  Zr5 Zr 0.99999 0.50000 0.75459 1.00000
  Zr6 Zr 0.00002 0.00002 0.24290 1.00000
  In1 In 0.27570 0.27570 0.49999 1.00000
  In2 In 0.27908 0.72092 0.50000 1.00000
  In3 In 0.72092 0.27908 0.50000 1.00000
  In4 In 0.28210 0.71790 1.00000 1.00000
  In5 In 0.71790 0.28210 0.00000 1.00000
  In6 In 0.72430 0.72430 0.50001 1.00000
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