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Be5Co4

Alexandria ALEX

Alex-ID: agm005502398 · 空间群: I4/mmm (#139)

基础信息

化学式
Be5Co4
Alex-ID
agm005502398
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
79.54
ų
晶胞参数 a
5.1096
Å
晶胞参数 b
5.1096
Å
晶胞参数 c
5.1096
Å
α 角
96.49
°
β 角
96.49
°
γ 角
140.72
°

组成

元素组成(原子分数)
组成信息
化学式
Be5Co4
Be
5.00 · 55.6%
Co
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1002
eV/atom
形成能
-0.2088
eV/atom
校正后总能量
-49.0054
eV
原始总能量
-49.0054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
7.1876
总磁矩
2.4495
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

Be4Co3 BeCo

计算时间

2023-03-19 11:56:11.095887

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: agm005502398).

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 agm005502398
data_agm005502398
_cell_length_a     5.10965
_cell_length_b     5.10965
_cell_length_c     5.10965
_cell_angle_alpha  96.48570
_cell_angle_beta   96.48570
_cell_angle_gamma  140.72256
_cell_volume       79.54296
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.66873 0.33127 0.00000 1.00000
  Be3 Be 0.33127 0.66873 0.00000 1.00000
  Be4 Be 0.33127 0.33127 0.66255 1.00000
  Be5 Be 0.66873 0.66873 0.33745 1.00000
  Co1 Co 0.68668 0.00000 0.68668 1.00000
  Co2 Co 0.31332 0.00000 0.31332 1.00000
  Co3 Co 0.00000 0.31332 0.31332 1.00000
  Co4 Co 0.00000 0.68668 0.68668 1.00000
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