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Ho4Er3Bi8

Alexandria ALEX

Alex-ID: agm003385227 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ho4Er3Bi8
Alex-ID
agm003385227
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
492.01
ų
晶胞参数 a
8.8644
Å
晶胞参数 b
8.8620
Å
晶胞参数 c
8.8620
Å
α 角
89.99
°
β 角
120.02
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
Ho4Er3Bi8
Ho
4.00 · 26.7%
Er
3.00 · 20.0%
Bi
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1251
eV/atom
形成能
-0.6507
eV/atom
校正后总能量
-72.8114
eV
原始总能量
-72.8113
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
8.0538
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

HoEr3Bi4 Ho3ErBi4 Bi

计算时间

2022-02-12 10:23:35.675264

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: agm003385227).

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 agm003385227
data_agm003385227
_cell_length_a     8.86442
_cell_length_b     8.86195
_cell_length_c     8.86195
_cell_angle_alpha  89.99413
_cell_angle_beta   120.01816
_cell_angle_gamma  120.01816
_cell_volume       492.01445
_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 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.51053 0.25567 0.25567 1.00000
  Bi2 Bi 0.00000 0.74479 0.25521 1.00000
  Bi3 Bi 0.00082 0.25573 0.25573 1.00000
  Bi4 Bi 0.50000 0.74967 0.25033 1.00000
  Bi5 Bi 0.50000 0.25033 0.74967 1.00000
  Bi6 Bi 0.99918 0.74427 0.74427 1.00000
  Bi7 Bi 0.00000 0.25521 0.74479 1.00000
  Bi8 Bi 0.48947 0.74433 0.74433 1.00000
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