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Ce(FeB)3

Alexandria ALEX

Alex-ID: agm005403501 · 空间群: Pm-3n (#223)

基础信息

化学式
Ce(FeB)3
Alex-ID
agm005403501
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
169.55
ų
晶胞参数 a
5.5348
Å
晶胞参数 b
5.5348
Å
晶胞参数 c
5.5348
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(FeB)3
B
6.00 · 42.9%
Fe
6.00 · 42.9%
Ce
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.4325
eV/atom
形成能
-0.0442
eV/atom
校正后总能量
-103.3275
eV
原始总能量
-103.3275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.7800
总磁矩
3.0343
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Ce5(FeB3)2 Ce(FeB)4 CeFe

计算时间

2022-10-02 20:10:04

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: agm005403501).

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 agm005403501
data_agm005403501
_cell_length_a     5.53477
_cell_length_b     5.53477
_cell_length_c     5.53477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.55041
_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
  B1 B 0.25000 0.00000 0.50000 1.00000
  B2 B 0.00000 0.50000 0.25000 1.00000
  B3 B 0.50000 0.75000 0.00000 1.00000
  B4 B 0.75000 0.00000 0.50000 1.00000
  B5 B 0.00000 0.50000 0.75000 1.00000
  B6 B 0.50000 0.25000 0.00000 1.00000
  Fe1 Fe 0.00000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.75000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.75000 1.00000
  Fe4 Fe 0.75000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.25000 1.00000
  Fe6 Fe 0.25000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
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