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Ho3Cd2Ru

Alexandria ALEX

Alex-ID: agm005708068 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ho3Cd2Ru
Alex-ID
agm005708068
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
283.57
ų
晶胞参数 a
5.0240
Å
晶胞参数 b
7.8885
Å
晶胞参数 c
7.5468
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.46
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3Cd2Ru
Ho
6.00 · 50.0%
Cd
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-0.3701
eV/atom
校正后总能量
-54.1578
eV
原始总能量
-54.1578
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
8.3885
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

Ho4Cd3Ru Ho2CdRu

计算时间

2023-08-29 21:14:12.909303

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: agm005708068).

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 agm005708068
data_agm005708068
_cell_length_a     5.02399
_cell_length_b     7.88851
_cell_length_c     7.54679
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99996
_cell_angle_gamma  71.45826
_cell_volume       283.56772
_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 0.82562 0.34890 0.77980 1.00000
  Ho2 Ho 0.50000 0.00000 0.23035 1.00000
  Ho3 Ho 0.17438 0.65110 0.22020 1.00000
  Ho4 Ho 0.82561 0.34890 0.22020 1.00000
  Ho5 Ho 0.17439 0.65110 0.77980 1.00000
  Ho6 Ho 0.50000 0.00000 0.76965 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33516 0.33153 0.50000 1.00000
  Cd4 Cd 0.66484 0.66847 0.50000 1.00000
  Ru1 Ru 0.33676 0.32634 0.00000 1.00000
  Ru2 Ru 0.66324 0.67366 1.00000 1.00000
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