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Ho5ErCu6

Alexandria ALEX

Alex-ID: agm050201501 · 空间群: Immm (#71)

基础信息

化学式
Ho5ErCu6
Alex-ID
agm050201501
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
246.18
ų
晶胞参数 a
8.4533
Å
晶胞参数 b
8.4533
Å
晶胞参数 c
8.4533
Å
α 角
146.49
°
β 角
131.84
°
γ 角
59.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5ErCu6
Ho
5.00 · 41.7%
Er
1.00 · 8.3%
Cu
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-0.2361
eV/atom
校正后总能量
-55.2484
eV
原始总能量
-55.2484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
6.6213
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_91_spg71

分解产物

HoErCu2 HoCu

计算时间

2025-02-04 12:47:58

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: agm050201501).

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 agm050201501
data_agm050201501
_cell_length_a     8.45330
_cell_length_b     8.45330
_cell_length_c     8.45330
_cell_angle_alpha  146.49186
_cell_angle_beta   131.84081
_cell_angle_gamma  59.94237
_cell_volume       246.17966
_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 0.66668 0.66668 0.00000 1.00000
  Ho2 Ho 0.33332 0.33332 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.83343 0.33343 0.50000 1.00000
  Ho5 Ho 0.16657 0.66657 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.91565 0.16631 0.74934 1.00000
  Cu2 Cu 0.74867 0.50000 0.24867 1.00000
  Cu3 Cu 0.08435 0.83369 0.25066 1.00000
  Cu4 Cu 0.58303 0.83369 0.74934 1.00000
  Cu5 Cu 0.25133 0.50000 0.75133 1.00000
  Cu6 Cu 0.41697 0.16631 0.25066 1.00000
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