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Ho6Zn3Cu2Ni

Alexandria ALEX

Alex-ID: agm044288666 · 空间群: C2/m (#12)

基础信息

化学式
Ho6Zn3Cu2Ni
Alex-ID
agm044288666
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
253.97
ų
晶胞参数 a
7.7892
Å
晶胞参数 b
7.7892
Å
晶胞参数 c
8.5541
Å
α 角
56.90
°
β 角
123.10
°
γ 角
143.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6Zn3Cu2Ni
Ho
6.00 · 50.0%
Zn
3.00 · 25.0%
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-0.3271
eV/atom
校正后总能量
-49.3349
eV
原始总能量
-49.3349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.3419
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_407_spg2

分解产物

Ho2CuNi HoCu HoZn

计算时间

2025-01-22 21:16:23

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: agm044288666).

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 agm044288666
data_agm044288666
_cell_length_a     7.78920
_cell_length_b     7.78920
_cell_length_c     8.55415
_cell_angle_alpha  56.89682
_cell_angle_beta   123.10318
_cell_angle_gamma  143.24748
_cell_volume       253.96564
_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 0.91599 0.08401 0.23920 1.00000
  Ho2 Ho 0.75596 0.24404 0.75886 1.00000
  Ho3 Ho 0.08401 0.91599 0.76080 1.00000
  Ho4 Ho 0.57843 0.42157 0.23587 1.00000
  Ho5 Ho 0.24404 0.75596 0.24114 1.00000
  Ho6 Ho 0.42157 0.57843 0.76413 1.00000
  Zn1 Zn 0.16804 0.83196 0.50470 1.00000
  Zn2 Zn 0.83196 0.16804 0.49530 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.32769 0.67231 0.99851 1.00000
  Cu2 Cu 0.67231 0.32769 0.00149 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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