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Ce2PrBi3

Alexandria ALEX

Alex-ID: agm014773015 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce2PrBi3
Alex-ID
agm014773015
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
417.18
ų
晶胞参数 a
7.9954
Å
晶胞参数 b
7.9954
Å
晶胞参数 c
7.9925
Å
α 角
80.41
°
β 角
99.59
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2PrBi3
Ce
4.00 · 33.3%
Pr
2.00 · 16.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-0.8488
eV/atom
校正后总能量
-66.7748
eV
原始总能量
-66.7748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
27.6199
总磁矩
3.5042
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Ce2PrBi3

计算时间

2024-12-10 15:25:15

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: agm014773015).

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 agm014773015
data_agm014773015
_cell_length_a     7.99535
_cell_length_b     7.99535
_cell_length_c     7.99251
_cell_angle_alpha  80.40567
_cell_angle_beta   99.59433
_cell_angle_gamma  60.00318
_cell_volume       417.18428
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.83257 0.83257 0.50000 1.00000
  Ce4 Ce 0.16743 0.16743 0.50000 1.00000
  Pr1 Pr 0.66649 0.66649 0.00000 1.00000
  Pr2 Pr 0.33351 0.33351 0.00000 1.00000
  Bi1 Bi 0.75347 0.24653 0.25309 1.00000
  Bi2 Bi 0.24653 0.75347 0.74691 1.00000
  Bi3 Bi 0.08418 0.58479 0.25267 1.00000
  Bi4 Bi 0.41521 0.91582 0.25267 1.00000
  Bi5 Bi 0.58479 0.08418 0.74733 1.00000
  Bi6 Bi 0.91582 0.41521 0.74733 1.00000
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