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Ho2ZnGa2Rh5

Alexandria ALEX

Alex-ID: agm005140664 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ho2ZnGa2Rh5
Alex-ID
agm005140664
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
334.19
ų
晶胞参数 a
3.4935
Å
晶胞参数 b
9.7806
Å
晶胞参数 c
9.7806
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho2ZnGa2Rh5
Ho
4.00 · 20.0%
Zn
2.00 · 10.0%
Ga
4.00 · 20.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0452
eV/atom
形成能
-0.7351
eV/atom
校正后总能量
-121.2048
eV
原始总能量
-121.2048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
9.3401
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Ho2GaRh3 ZnGaRh2

计算时间

2022-07-15 06:51:42.771772

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: agm005140664).

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 agm005140664
data_agm005140664
_cell_length_a     3.49349
_cell_length_b     9.78059
_cell_length_c     9.78059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.18758
_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
  Ho1 Ho 0.00000 0.67293 0.17293 1.00000
  Ho2 Ho 0.00000 0.32707 0.82707 1.00000
  Ho3 Ho 0.00000 0.17293 0.32707 1.00000
  Ho4 Ho 0.00000 0.82707 0.67293 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12668 0.62668 1.00000
  Ga2 Ga 0.00000 0.87332 0.37332 1.00000
  Ga3 Ga 0.00000 0.62668 0.87332 1.00000
  Ga4 Ga 0.00000 0.37332 0.12668 1.00000
  Rh1 Rh 0.50000 0.20103 0.06643 1.00000
  Rh2 Rh 0.50000 0.79897 0.93357 1.00000
  Rh3 Rh 0.50000 0.06643 0.79897 1.00000
  Rh4 Rh 0.50000 0.70103 0.43357 1.00000
  Rh5 Rh 0.50000 0.93357 0.20103 1.00000
  Rh6 Rh 0.50000 0.29897 0.56643 1.00000
  Rh7 Rh 0.50000 0.56643 0.70103 1.00000
  Rh8 Rh 0.50000 0.43357 0.29897 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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