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Hf2Zr3InRu6

Alexandria ALEX

Alex-ID: agm045301044 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Hf2Zr3InRu6
Alex-ID
agm045301044
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
207.00
ų
晶胞参数 a
7.9573
Å
晶胞参数 b
7.9573
Å
晶胞参数 c
7.9573
Å
α 角
146.37
°
β 角
131.51
°
γ 角
60.30
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2Zr3InRu6
Hf
2.00 · 16.7%
Zr
3.00 · 25.0%
In
1.00 · 8.3%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6456
eV/atom
校正后总能量
-111.7232
eV
原始总能量
-111.7232
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
3.4041
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

Hf2Zr3InRu6

计算时间

2025-01-22 05:00:49

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: agm045301044).

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 agm045301044
data_agm045301044
_cell_length_a     7.95729
_cell_length_b     7.95729
_cell_length_c     7.95729
_cell_angle_alpha  146.37417
_cell_angle_beta   131.50699
_cell_angle_gamma  60.30499
_cell_volume       207.00071
_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 0.33123 0.83123 0.50000 1.00000
  Hf2 Hf 0.66877 0.16877 0.50000 1.00000
  Zr1 Zr 0.16021 0.16021 0.00000 1.00000
  Zr2 Zr 0.83979 0.83979 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.91457 0.66989 0.24468 1.00000
  Ru2 Ru 0.73848 0.00000 0.73848 1.00000
  Ru3 Ru 0.08543 0.33011 0.75532 1.00000
  Ru4 Ru 0.57479 0.33011 0.24468 1.00000
  Ru5 Ru 0.26152 0.00000 0.26152 1.00000
  Ru6 Ru 0.42521 0.66989 0.75532 1.00000
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