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HfRhAu4

Alexandria ALEX

Alex-ID: agm005752965 · 空间群: C2/m (#12)

基础信息

化学式
HfRhAu4
Alex-ID
agm005752965
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
105.02
ų
晶胞参数 a
5.0665
Å
晶胞参数 b
5.0660
Å
晶胞参数 c
5.1047
Å
α 角
78.26
°
β 角
78.27
°
γ 角
118.98
°

组成

元素组成(原子分数)
组成信息
化学式
HfRhAu4
Hf
1.00 · 16.7%
Rh
1.00 · 16.7%
Au
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1116
eV/atom
形成能
-0.3059
eV/atom
校正后总能量
-32.2496
eV
原始总能量
-32.2496
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
4.3327
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_1911_spg12

分解产物

Hf2RhAu6 Hf2(RhAu)3 Au

计算时间

2023-08-05 03:29:37.156539

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: agm005752965).

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 agm005752965
data_agm005752965
_cell_length_a     5.06652
_cell_length_b     5.06602
_cell_length_c     5.10466
_cell_angle_alpha  78.26002
_cell_angle_beta   78.27376
_cell_angle_gamma  118.98007
_cell_volume       105.02040
_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 0.49815 0.00277 0.00127 1.00000
  Rh1 Rh 0.99813 0.50265 0.50134 1.00000
  Au1 Au 0.33328 0.16739 0.50134 1.00000
  Au2 Au 0.66301 0.83798 0.50123 1.00000
  Au3 Au 0.83348 0.66727 0.00139 1.00000
  Au4 Au 0.16278 0.33822 0.00121 1.00000
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