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Ce2PrBr6

Alexandria ALEX

Alex-ID: agm005689324 · 空间群: C2/m (#12)

基础信息

化学式
Ce2PrBr6
Alex-ID
agm005689324
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
323.07
ų
晶胞参数 a
4.0018
Å
晶胞参数 b
8.3655
Å
晶胞参数 c
10.8272
Å
α 角
112.65
°
β 角
90.00
°
γ 角
103.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2PrBr6
Ce
2.00 · 22.2%
Pr
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-1.6267
eV/atom
校正后总能量
-41.3289
eV
原始总能量
-41.3289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
13.6742
总磁矩
3.7504
μB

其他信息

原型 ID

AB2C6_990_spg12

分解产物

CePrBr5 Ce2Br5 Ce

计算时间

2023-07-06 12:43:33.511796

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: agm005689324).

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 agm005689324
data_agm005689324
_cell_length_a     4.00177
_cell_length_b     8.36548
_cell_length_c     10.82725
_cell_angle_alpha  112.65381
_cell_angle_beta   90.00001
_cell_angle_gamma  103.83835
_cell_volume       323.06658
_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 0.67443 0.34889 0.84526 1.00000
  Ce2 Ce 0.32555 0.65113 0.15475 1.00000
  Pr1 Pr 1.00000 0.00000 0.50000 1.00000
  Br1 Br 0.31865 0.63733 0.87370 1.00000
  Br2 Br 0.68133 0.36269 0.12630 1.00000
  Br3 Br 0.97612 0.95227 0.21119 1.00000
  Br4 Br 0.64869 0.29739 0.55148 1.00000
  Br5 Br 0.02386 0.04775 0.78881 1.00000
  Br6 Br 0.35130 0.70261 0.44852 1.00000
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