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Ho4ZnBi2

Alexandria ALEX

Alex-ID: agm003448488 · 空间群: P2_1/m (#11)

基础信息

化学式
Ho4ZnBi2
Alex-ID
agm003448488
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
401.26
ų
晶胞参数 a
6.8872
Å
晶胞参数 b
6.4735
Å
晶胞参数 c
9.3682
Å
α 角
90.00
°
β 角
106.12
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4ZnBi2
Ho
8.00 · 57.1%
Zn
2.00 · 14.3%
Bi
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2177
eV/atom
形成能
-0.3805
eV/atom
校正后总能量
-60.0350
eV
原始总能量
-60.0350
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
15.6679
总磁矩
0.0007
μB

其他信息

原型 ID

AB2C4_1105_spg11

分解产物

Ho5Bi3 HoZn HoBi

计算时间

2022-02-20 07:41:45.522215

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: agm003448488).

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 agm003448488
data_agm003448488
_cell_length_a     6.88718
_cell_length_b     6.47354
_cell_length_c     9.36816
_cell_angle_alpha  90.00000
_cell_angle_beta   106.11723
_cell_angle_gamma  90.00000
_cell_volume       401.25725
_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 0.50889 0.50013 0.23302 1.00000
  Ho2 Ho 0.05373 0.75000 0.83402 1.00000
  Ho3 Ho 0.94627 0.25000 0.16598 1.00000
  Ho4 Ho 0.50889 0.99987 0.23302 1.00000
  Ho5 Ho 0.87061 0.25000 0.54581 1.00000
  Ho6 Ho 0.49111 0.00013 0.76698 1.00000
  Ho7 Ho 0.49111 0.49987 0.76698 1.00000
  Ho8 Ho 0.12939 0.75000 0.45419 1.00000
  Zn1 Zn 0.16347 0.75000 0.15894 1.00000
  Zn2 Zn 0.83653 0.25000 0.84106 1.00000
  Bi1 Bi 0.75775 0.75000 0.05236 1.00000
  Bi2 Bi 0.24225 0.25000 0.94764 1.00000
  Bi3 Bi 0.30317 0.25000 0.46106 1.00000
  Bi4 Bi 0.69683 0.75000 0.53894 1.00000
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