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Ho2Cu7

Alexandria ALEX

Alex-ID: agm007809003 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Cu7
Alex-ID
agm007809003
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
137.69
ų
晶胞参数 a
4.9838
Å
晶胞参数 b
4.9838
Å
晶胞参数 c
6.6159
Å
α 角
82.37
°
β 角
82.37
°
γ 角
119.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Cu7
Ho
2.00 · 22.2%
Cu
7.00 · 77.8%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.1766
eV/atom
校正后总能量
-39.8657
eV
原始总能量
-39.8657
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
5.4332
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7_30_spg12

分解产物

Ho2Cu7

计算时间

2024-11-09 17:19:14.508814

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: agm007809003).

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 agm007809003
data_agm007809003
_cell_length_a     4.98378
_cell_length_b     4.98378
_cell_length_c     6.61588
_cell_angle_alpha  82.37255
_cell_angle_beta   82.37255
_cell_angle_gamma  119.68008
_cell_volume       137.69449
_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 0.89499 0.89499 0.77326 1.00000
  Ho2 Ho 0.10501 0.10501 0.22674 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.78737 0.45009 0.15661 1.00000
  Cu4 Cu 0.45009 0.78737 0.15661 1.00000
  Cu5 Cu 0.21263 0.54991 0.84339 1.00000
  Cu6 Cu 0.54991 0.21263 0.84339 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
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