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Ho2Ni2Ge5Ru

Alexandria ALEX

Alex-ID: agm044494510 · 空间群: Ibam (#72)

基础信息

化学式
Ho2Ni2Ge5Ru
Alex-ID
agm044494510
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
339.63
ų
晶胞参数 a
8.1771
Å
晶胞参数 b
8.1771
Å
晶胞参数 c
8.1771
Å
α 角
137.47
°
β 角
106.03
°
γ 角
89.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Ni2Ge5Ru
Ho
4.00 · 20.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.6375
eV/atom
校正后总能量
-118.9252
eV
原始总能量
-118.9252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0269
eV
费米能级态密度
9.2844
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

HoNiGe2 Ho2Ge5Ru3 Ho(NiGe)2 Ge3Ru2

计算时间

2024-11-08 00:52:30.150113

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: agm044494510).

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 agm044494510
data_agm044494510
_cell_length_a     8.17713
_cell_length_b     8.17713
_cell_length_c     8.17713
_cell_angle_alpha  137.46977
_cell_angle_beta   106.03216
_cell_angle_gamma  89.24954
_cell_volume       339.62693
_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 0.90163 0.13525 0.76638 1.00000
  Ho2 Ho 0.36886 0.63525 0.73362 1.00000
  Ho3 Ho 0.09837 0.86475 0.23362 1.00000
  Ho4 Ho 0.63114 0.36475 0.26638 1.00000
  Ni1 Ni 0.96461 0.36017 0.60444 1.00000
  Ni2 Ni 0.75573 0.86017 0.89556 1.00000
  Ni3 Ni 0.03539 0.63983 0.39556 1.00000
  Ni4 Ni 0.24427 0.13983 0.10444 1.00000
  Ge1 Ge 0.23428 0.40196 0.83231 1.00000
  Ge2 Ge 0.56965 0.90196 0.66769 1.00000
  Ge3 Ge 0.76572 0.59804 0.16769 1.00000
  Ge4 Ge 0.43035 0.09804 0.33231 1.00000
  Ge5 Ge 0.00000 0.25000 0.25000 1.00000
  Ge6 Ge 0.00000 0.75000 0.75000 1.00000
  Ge7 Ge 0.72715 0.97715 0.25000 1.00000
  Ge8 Ge 0.27285 0.02285 0.75000 1.00000
  Ge9 Ge 0.27285 0.52285 0.25000 1.00000
  Ge10 Ge 0.72715 0.47715 0.75000 1.00000
  Ru1 Ru 0.50000 0.75000 0.25000 1.00000
  Ru2 Ru 0.50000 0.25000 0.75000 1.00000
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