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HfZn5Rh6

Alexandria ALEX

Alex-ID: agm063334263 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
HfZn5Rh6
Alex-ID
agm063334263
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
172.01
ų
晶胞参数 a
7.4837
Å
晶胞参数 b
7.4837
Å
晶胞参数 c
7.4837
Å
α 角
146.37
°
β 角
131.58
°
γ 角
60.24
°

组成

元素组成（原子分数）
组成信息
化学式
HfZn5Rh6
Hf
1.00 · 8.3%
Zn
5.00 · 41.7%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.5677
eV/atom
校正后总能量
-67.2661
eV
原始总能量
-67.2661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
5.6502
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

HfZn5Rh6

计算时间

2024-10-02 13:00:14.318803

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: agm063334263).

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 agm063334263
data_agm063334263
_cell_length_a     7.48368
_cell_length_b     7.48368
_cell_length_c     7.48368
_cell_angle_alpha  146.37245
_cell_angle_beta   131.58064
_cell_angle_gamma  60.24260
_cell_volume       172.01295
_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 0.50000 0.00000 1.00000
  Zn1 Zn 0.66344 0.16344 0.50000 1.00000
  Zn2 Zn 0.83023 0.83023 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.16977 0.16977 0.00000 1.00000
  Zn5 Zn 0.33656 0.83656 0.50000 1.00000
  Rh1 Rh 0.07545 0.33126 0.74419 1.00000
  Rh2 Rh 0.58707 0.33126 0.25581 1.00000
  Rh3 Rh 0.23858 0.00000 0.23858 1.00000
  Rh4 Rh 0.76142 0.00000 0.76142 1.00000
  Rh5 Rh 0.41293 0.66874 0.74419 1.00000
  Rh6 Rh 0.92455 0.66874 0.25581 1.00000
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