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Ba5Co3

Alexandria ALEX

Alex-ID: agm005496955 · 空间群: Cmmm (#65)

基础信息

化学式
Ba5Co3
Alex-ID
agm005496955
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
282.08
ų
晶胞参数 a
7.7876
Å
晶胞参数 b
7.7876
Å
晶胞参数 c
4.9733
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Co3
Ba
5.00 · 62.5%
Co
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.6516
eV/atom
形成能
0.6516
eV/atom
校正后总能量
-25.7722
eV
原始总能量
-25.7722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
17.1368
总磁矩
2.1650
μB

其他信息

原型 ID

A3B5_1_spg65

分解产物

Co Ba

计算时间

2023-03-18 18:23:14.572745

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: agm005496955).

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 agm005496955
data_agm005496955
_cell_length_a     7.78761
_cell_length_b     7.78761
_cell_length_c     4.97326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.73051
_cell_volume       282.08451
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.30244 0.30244 0.50000 1.00000
  Ba5 Ba 0.69756 0.69756 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.83435 0.16565 0.50000 1.00000
  Co3 Co 0.16565 0.83435 0.50000 1.00000
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