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Ce2Pr3HoBi6

Alexandria ALEX

Alex-ID: agm032604952 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Pr3HoBi6
Alex-ID
agm032604952
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
412.56
ų
晶胞参数 a
7.9611
Å
晶胞参数 b
7.9611
Å
晶胞参数 c
7.9730
Å
α 角
80.41
°
β 角
99.59
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pr3HoBi6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.8825
eV/atom
校正后总能量
-64.6739
eV
原始总能量
-64.6739
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
13.5441
总磁矩
1.6104
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

CeHo5Bi6 CeHoBi2 CePr2Bi3

计算时间

2024-12-20 23:36:28

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: agm032604952).

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 agm032604952
data_agm032604952
_cell_length_a     7.96109
_cell_length_b     7.96109
_cell_length_c     7.97300
_cell_angle_alpha  80.41062
_cell_angle_beta   99.58938
_cell_angle_gamma  59.98874
_cell_volume       412.56125
_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 0.33379 0.33379 0.50000 1.00000
  Ce2 Ce 0.66621 0.66621 0.50000 1.00000
  Pr1 Pr 0.16829 0.16829 0.00000 1.00000
  Pr2 Pr 0.83171 0.83171 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.41038 0.91941 0.74226 1.00000
  Bi2 Bi 0.24801 0.75199 0.25558 1.00000
  Bi3 Bi 0.58962 0.08059 0.25774 1.00000
  Bi4 Bi 0.08059 0.58962 0.74226 1.00000
  Bi5 Bi 0.75199 0.24801 0.74442 1.00000
  Bi6 Bi 0.91941 0.41038 0.25774 1.00000
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