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Ce2HoScBi5

Alexandria ALEX

Alex-ID: agm005174703 · 空间群: P4/mmm (#123)

基础信息

化学式
Ce2HoScBi5
Alex-ID
agm005174703
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
345.81
ų
晶胞参数 a
5.4889
Å
晶胞参数 b
5.4889
Å
晶胞参数 c
11.4779
Å
α 角
90.00
°
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
Ce2HoScBi5
Ce
2.00 · 22.2%
Ho
1.00 · 11.1%
Sc
1.00 · 11.1%
Bi
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.6744
eV/atom
形成能
-0.0644
eV/atom
校正后总能量
-42.7620
eV
原始总能量
-42.7620
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
18.2956
总磁矩
2.0027
μB

其他信息

原型 ID

ABC2D5_27_spg123

分解产物

Ce3ScBi5 HoBi Bi ScBi

计算时间

2023-01-19 13:53:59.366460

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: agm005174703).

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 agm005174703
data_agm005174703
_cell_length_a     5.48890
_cell_length_b     5.48890
_cell_length_c     11.47788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.80583
_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
  Ce1 Ce 0.50000 0.50000 0.28883 1.00000
  Ce2 Ce 0.50000 0.50000 0.71117 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.00000 0.00000 0.76002 1.00000
  Bi4 Bi 0.00000 0.00000 0.23998 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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