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Ce2Pr(HgBi2)3

Alexandria ALEX

Alex-ID: agm034305388 · 空间群: Immm (#71)

基础信息

化学式
Ce2Pr(HgBi2)3
Alex-ID
agm034305388
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
352.52
ų
晶胞参数 a
9.1603
Å
晶胞参数 b
9.1603
Å
晶胞参数 c
9.1603
Å
α 角
149.86
°
β 角
111.74
°
γ 角
76.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pr(HgBi2)3
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Hg
3.00 · 25.0%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0266
eV/atom
形成能
-0.4352
eV/atom
校正后总能量
-46.2430
eV
原始总能量
-46.2430
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
14.6132
总磁矩
1.8461
μB

其他信息

原型 ID

AB2C3D6_319_spg12

分解产物

PrBi2 CeBi2 Hg

计算时间

2024-12-31 00:40:01

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: agm034305388).

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 agm034305388
data_agm034305388
_cell_length_a     9.16025
_cell_length_b     9.16025
_cell_length_c     9.16025
_cell_angle_alpha  149.85657
_cell_angle_beta   111.73599
_cell_angle_gamma  76.40240
_cell_volume       352.51710
_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 0.33216 0.83216 0.50000 1.00000
  Ce2 Ce 0.66784 0.16784 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.83384 0.83384 0.00000 1.00000
  Hg3 Hg 0.16616 0.16616 0.00000 1.00000
  Bi1 Bi 0.58099 0.33277 0.24821 1.00000
  Bi2 Bi 0.91544 0.66723 0.24821 1.00000
  Bi3 Bi 0.41901 0.66723 0.75179 1.00000
  Bi4 Bi 0.25259 0.00000 0.25259 1.00000
  Bi5 Bi 0.74741 0.00000 0.74741 1.00000
  Bi6 Bi 0.08456 0.33277 0.75179 1.00000
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