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Ce2BrF5

Alexandria ALEX

Alex-ID: agm048404288 · 空间群: Immm (#71)

基础信息

化学式
Ce2BrF5
Alex-ID
agm048404288
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
142.40
ų
晶胞参数 a
6.3807
Å
晶胞参数 b
6.3807
Å
晶胞参数 c
7.2068
Å
α 角
55.79
°
β 角
124.21
°
γ 角
142.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2BrF5
Ce
2.00 · 25.0%
Br
1.00 · 12.5%
F
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-3.9036
eV/atom
校正后总能量
-51.8725
eV
原始总能量
-51.8725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
15.3651
总磁矩
2.0001
μB

其他信息

原型 ID

AB2C5_53_spg71

分解产物

CeBr2F CeF3

计算时间

2024-12-17 21:09:17

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: agm048404288).

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 agm048404288
data_agm048404288
_cell_length_a     6.38072
_cell_length_b     6.38072
_cell_length_c     7.20678
_cell_angle_alpha  55.79264
_cell_angle_beta   124.20736
_cell_angle_gamma  142.93526
_cell_volume       142.40459
_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 0.23208 0.76792 0.23222 1.00000
  Ce2 Ce 0.76792 0.23208 0.76778 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.31558 0.68442 0.63336 1.00000
  F3 F 0.68442 0.31558 0.36664 1.00000
  F4 F 0.68479 0.31521 0.00328 1.00000
  F5 F 0.31521 0.68479 0.99672 1.00000
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