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Ho(Ga2Cu)4

Alexandria ALEX

Alex-ID: agm003671997 · 空间群: I4/mmm (#139)

基础信息

化学式
Ho(Ga2Cu)4
Alex-ID
agm003671997
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
205.87
ų
晶胞参数 a
5.2586
Å
晶胞参数 b
6.7870
Å
晶胞参数 c
6.7870
Å
α 角
81.37
°
β 角
67.21
°
γ 角
67.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(Ga2Cu)4
Ho
1.00 · 7.7%
Ga
8.00 · 61.5%
Cu
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-0.1908
eV/atom
校正后总能量
-47.9330
eV
原始总能量
-47.9330
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
4.4692
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

HoGa3 Ga2Cu Ho(GaCu)6

计算时间

2022-04-20 21:16:59.296061

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: agm003671997).

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 agm003671997
data_agm003671997
_cell_length_a     5.25859
_cell_length_b     6.78699
_cell_length_c     6.78699
_cell_angle_alpha  81.36841
_cell_angle_beta   67.20705
_cell_angle_gamma  67.20705
_cell_volume       205.87376
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.34611 0.65389 1.00000
  Ga2 Ga 0.00000 0.65389 0.34611 1.00000
  Ga3 Ga 0.34611 0.65389 0.65389 1.00000
  Ga4 Ga 0.65389 0.34611 0.34611 1.00000
  Ga5 Ga 0.50000 0.78527 0.21473 1.00000
  Ga6 Ga 0.50000 0.21473 0.78527 1.00000
  Ga7 Ga 0.28527 0.21473 0.21473 1.00000
  Ga8 Ga 0.71473 0.78527 0.78527 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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