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Ho4ErBi5

Alexandria ALEX

Alex-ID: agm013671691 · 空间群: I4/m (#87)

基础信息

化学式
Ho4ErBi5
Alex-ID
agm013671691
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
312.40
ų
晶胞参数 a
7.7155
Å
晶胞参数 b
7.7155
Å
晶胞参数 c
7.7155
Å
α 角
99.58
°
β 角
99.58
°
γ 角
131.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4ErBi5
Ho
4.00 · 40.0%
Er
1.00 · 10.0%
Bi
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.8324
eV/atom
校正后总能量
-50.6056
eV
原始总能量
-50.6056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1755
eV
费米能级态密度
1.8705
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_236_spg79

分解产物

Ho3ErBi4 HoBi

计算时间

2025-01-14 22:51:38

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: agm013671691).

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 agm013671691
data_agm013671691
_cell_length_a     7.71550
_cell_length_b     7.71550
_cell_length_c     7.71550
_cell_angle_alpha  99.58260
_cell_angle_beta   99.58260
_cell_angle_gamma  131.84066
_cell_volume       312.39947
_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 0.59980 0.19990 0.79969 1.00000
  Ho2 Ho 0.19990 0.40020 0.60010 1.00000
  Ho3 Ho 0.80010 0.59980 0.39990 1.00000
  Ho4 Ho 0.40020 0.80010 0.20031 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.70053 0.90009 0.60062 1.00000
  Bi2 Bi 0.29947 0.09991 0.39938 1.00000
  Bi3 Bi 0.90009 0.29947 0.19956 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Bi5 Bi 0.09991 0.70053 0.80044 1.00000
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