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Ce3CoB5

Alexandria ALEX

Alex-ID: agm072367686 · 空间群: Pm (#6)

基础信息

化学式
Ce3CoB5
Alex-ID
agm072367686
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
120.11
ų
晶胞参数 a
3.1384
Å
晶胞参数 b
5.0440
Å
晶胞参数 c
7.6168
Å
α 角
95.05
°
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
Ce3CoB5
Ce
3.00 · 33.3%
Co
1.00 · 11.1%
B
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1986
eV/atom
形成能
-0.2961
eV/atom
校正后总能量
-60.9776
eV
原始总能量
-60.9776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0434
eV
费米能级态密度
9.7150
总磁矩
0.0076
μB

其他信息

原型 ID

AB3C5_1172_spg1

分解产物

Ce CeCo CeB4

计算时间

2024-09-23 14:38:24.529816

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: agm072367686).

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 agm072367686
data_agm072367686
_cell_length_a     3.13839
_cell_length_b     5.04404
_cell_length_c     7.61678
_cell_angle_alpha  95.05037
_cell_angle_beta   90.00031
_cell_angle_gamma  90.00089
_cell_volume       120.10679
_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 0.49999 0.43735 0.97580 1.00000
  Ce2 Ce 1.00000 0.17963 0.61118 1.00000
  Ce3 Ce 0.00003 0.69092 0.35698 1.00000
  Co1 Co 0.99997 0.93199 0.96369 1.00000
  B1 B 0.49997 0.96101 0.13569 1.00000
  B2 B 0.50003 0.19770 0.31759 1.00000
  B3 B 0.49999 0.75056 0.69732 1.00000
  B4 B 0.99999 0.68399 0.73502 1.00000
  B5 B 0.00002 0.16685 0.20672 1.00000
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