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Ho4Ga7Cu5

Alexandria ALEX

Alex-ID: agm008570281 · 空间群: Pm (#6)

基础信息

化学式
Ho4Ga7Cu5
Alex-ID
agm008570281
元素数
3
位点数
16
空间群
Pm (#6)
晶系
monoclinic
体积
281.73
ų
晶胞参数 a
4.3169
Å
晶胞参数 b
6.5177
Å
晶胞参数 c
10.0134
Å
α 角
89.52
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Ga7Cu5
Ho
4.00 · 25.0%
Ga
7.00 · 43.8%
Cu
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.4698
eV/atom
校正后总能量
-67.8354
eV
原始总能量
-67.8354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
5.7571
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5C7_5_spg6

分解产物

Ho3Ga5Cu6 Ho2Ga3Cu HoGa2Cu

计算时间

2024-04-21 17:29:44.438317

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: agm008570281).

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 agm008570281
data_agm008570281
_cell_length_a     4.31688
_cell_length_b     6.51768
_cell_length_c     10.01336
_cell_angle_alpha  89.51549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.72656
_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 0.50000 0.75945 0.83138 1.00000
  Ho2 Ho 0.50000 0.26238 0.65749 1.00000
  Ho3 Ho 0.00000 0.24174 0.15861 1.00000
  Ho4 Ho 0.00000 0.74521 0.35073 1.00000
  Ga1 Ga 0.50000 0.92819 0.15566 1.00000
  Ga2 Ga 0.50000 0.43471 0.35037 1.00000
  Ga3 Ga 0.00000 0.07336 0.84859 1.00000
  Ga4 Ga 0.00000 0.57560 0.64557 1.00000
  Ga5 Ga 0.50000 0.24061 0.95556 1.00000
  Ga6 Ga 0.00000 0.25884 0.45432 1.00000
  Ga7 Ga 0.00000 0.75821 0.04484 1.00000
  Cu1 Cu 0.50000 0.54989 0.10614 1.00000
  Cu2 Cu 0.50000 0.04557 0.39760 1.00000
  Cu3 Cu 0.00000 0.45232 0.88873 1.00000
  Cu4 Cu 0.00000 0.95148 0.60865 1.00000
  Cu5 Cu 0.50000 0.72243 0.54577 1.00000
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